GENERAL INFO

Title: bitertanol_RS_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432613
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N3O2
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: -1091.01138293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 -3.4273 0.8540 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1091.01138293 Eh
Zero-point correction 0.398962 Eh
Thermal correction to Energy 0.421616 Eh
Thermal correction to Enthalpy 0.422560 Eh
Thermal correction to Gibbs Free Energy 0.344367 Eh
Sum of electronic and zero-point Energies -1090.612421 Eh
Sum of electronic and thermal Energies -1090.589767 Eh
Sum of electronic and thermal Enthalpies -1090.588823 Eh
Sum of electronic and thermal Free Energies -1090.667016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 -3.4273 0.8540 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1091.01138293 Eh

Energy Value Units
HF -1091.0113829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 -3.4273 0.8540 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937

JOB |

Energies

Energy Value Units
SCF Done: -1091.01138293 Eh

Energy Value Units
HF -1091.0113829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 -3.4273 0.8540 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08610018 Eh

Energy Value Units
HF -1091.0861002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9961 -3.3720 0.7689 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7719 -160.3582 -144.3053 -10.1494 4.9437 5.9200

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