GENERAL INFO

Title: benomyl_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251707
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
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: -989.398477562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 1.2657 0.3732 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0899 -119.1023 -127.5049 -7.4083 2.2191 -1.5172

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Energies

Energy Value Units
SCF Done: -989.398477562 Eh
Zero-point correction 0.318078 Eh
Thermal correction to Energy 0.338134 Eh
Thermal correction to Enthalpy 0.339078 Eh
Thermal correction to Gibbs Free Energy 0.267056 Eh
Sum of electronic and zero-point Energies -989.080399 Eh
Sum of electronic and thermal Energies -989.060343 Eh
Sum of electronic and thermal Enthalpies -989.059399 Eh
Sum of electronic and thermal Free Energies -989.131422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 1.2657 0.3732 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0899 -119.1024 -127.5049 -7.4083 2.2191 -1.5172

JOB |

Energies

Energy Value Units
SCF Done: -989.398477562 Eh

Energy Value Units
HF -989.3984776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 1.2657 0.3732 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0900 -119.1023 -127.5049 -7.4083 2.2191 -1.5172

JOB |

Energies

Energy Value Units
SCF Done: -989.398477562 Eh

Energy Value Units
HF -989.3984776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 1.2657 0.3732 1.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0900 -119.1023 -127.5049 -7.4083 2.2191 -1.5172

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468554978 Eh

Energy Value Units
HF -989.468555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5562 1.2481 0.3287 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1840 -119.5497 -126.9793 -7.3658 2.1696 -1.5658

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