GENERAL INFO

Title: benomyl_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251698
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: -989.398477571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 1.2654 0.3732 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0949 -119.0953 -127.5063 -7.4102 2.2164 -1.5191

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Energies

Energy Value Units
SCF Done: -989.398477570 Eh
Zero-point correction 0.318078 Eh
Thermal correction to Energy 0.338134 Eh
Thermal correction to Enthalpy 0.339079 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
0.7245 1.2654 0.3732 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0949 -119.0953 -127.5063 -7.4102 2.2164 -1.5191

JOB |

Energies

Energy Value Units
SCF Done: -989.398477571 Eh

Energy Value Units
HF -989.3984776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 1.2654 0.3732 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0950 -119.0954 -127.5063 -7.4101 2.2164 -1.5191

JOB |

Energies

Energy Value Units
SCF Done: -989.398477571 Eh

Energy Value Units
HF -989.3984776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 1.2654 0.3732 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0950 -119.0954 -127.5063 -7.4101 2.2164 -1.5191

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468555060 Eh

Energy Value Units
HF -989.4685551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5567 1.2478 0.3287 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1891 -119.5427 -126.9806 -7.3678 2.1669 -1.5676

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