GENERAL INFO

Title: diphenamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379850
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: -750.156861481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 0.0267 2.6321 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492

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Energies

Energy Value Units
SCF Done: -750.156861481 Eh
Zero-point correction 0.291835 Eh
Thermal correction to Energy 0.308500 Eh
Thermal correction to Enthalpy 0.309444 Eh
Thermal correction to Gibbs Free Energy 0.245465 Eh
Sum of electronic and zero-point Energies -749.865026 Eh
Sum of electronic and thermal Energies -749.848362 Eh
Sum of electronic and thermal Enthalpies -749.847418 Eh
Sum of electronic and thermal Free Energies -749.911397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 0.0267 2.6321 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492

JOB |

Energies

Energy Value Units
SCF Done: -750.156861481 Eh

Energy Value Units
HF -750.1568615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 0.0267 2.6321 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492

JOB |

Energies

Energy Value Units
SCF Done: -750.156861481 Eh

Energy Value Units
HF -750.1568615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 0.0267 2.6321 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7674 -104.4395 -103.3738 -4.0138 0.9777 6.5492

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -750.208443677 Eh

Energy Value Units
HF -750.2084437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4698 0.0441 2.5769 3.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9549 -104.3559 -103.5465 -3.9278 0.9274 6.4108

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