GENERAL INFO

Title: diphenamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379849
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.156737138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7020 0.4805 2.3341 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1487 -106.5479 -102.7213 -4.0316 -1.3619 -5.6640

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Energies

Energy Value Units
SCF Done: -750.156737138 Eh
Zero-point correction 0.291742 Eh
Thermal correction to Energy 0.308444 Eh
Thermal correction to Enthalpy 0.309388 Eh
Thermal correction to Gibbs Free Energy 0.244894 Eh
Sum of electronic and zero-point Energies -749.864995 Eh
Sum of electronic and thermal Energies -749.848293 Eh
Sum of electronic and thermal Enthalpies -749.847349 Eh
Sum of electronic and thermal Free Energies -749.911843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7020 0.4805 2.3341 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1487 -106.5479 -102.7213 -4.0316 -1.3619 -5.6640

JOB |

Energies

Energy Value Units
SCF Done: -750.156737138 Eh

Energy Value Units
HF -750.1567371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7020 0.4805 2.3341 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1487 -106.5479 -102.7213 -4.0316 -1.3619 -5.6640

JOB |

Energies

Energy Value Units
SCF Done: -750.156737138 Eh

Energy Value Units
HF -750.1567371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7020 0.4805 2.3341 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1487 -106.5479 -102.7213 -4.0316 -1.3619 -5.6640

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -750.208341704 Eh

Energy Value Units
HF -750.2083417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6543 0.4541 2.2949 3.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3769 -106.3868 -102.8816 -3.9426 -1.2825 -5.5859

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