GENERAL INFO

Title: imazapic_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431265
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N3O3
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: -933.998153327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 1.1381 0.9396 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1589 -119.8878 -121.8733 12.3133 1.4102 5.7653

JOB |

Energies

Energy Value Units
SCF Done: -933.998153327 Eh
Zero-point correction 0.297894 Eh
Thermal correction to Energy 0.316670 Eh
Thermal correction to Enthalpy 0.317614 Eh
Thermal correction to Gibbs Free Energy 0.250966 Eh
Sum of electronic and zero-point Energies -933.700259 Eh
Sum of electronic and thermal Energies -933.681483 Eh
Sum of electronic and thermal Enthalpies -933.680539 Eh
Sum of electronic and thermal Free Energies -933.747188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 1.1381 0.9396 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1589 -119.8878 -121.8733 12.3133 1.4102 5.7653

JOB |

Energies

Energy Value Units
SCF Done: -933.998153327 Eh

Energy Value Units
HF -933.9981533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 1.1381 0.9396 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1589 -119.8878 -121.8733 12.3133 1.4102 5.7653

JOB |

Energies

Energy Value Units
SCF Done: -933.998153327 Eh

Energy Value Units
HF -933.9981533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 1.1381 0.9396 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1589 -119.8878 -121.8733 12.3133 1.4102 5.7653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.061005274 Eh

Energy Value Units
HF -934.0610053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1565 1.0674 0.9802 5.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3827 -119.7542 -121.3803 12.1870 1.2749 5.7997

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