GENERAL INFO

Title: phenamacril_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397271
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2O2
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: -724.689109754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7618 -4.2756 -1.0082 4.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191

JOB |

Energies

Energy Value Units
SCF Done: -724.689109754 Eh
Zero-point correction 0.220950 Eh
Thermal correction to Energy 0.235934 Eh
Thermal correction to Enthalpy 0.236878 Eh
Thermal correction to Gibbs Free Energy 0.177878 Eh
Sum of electronic and zero-point Energies -724.468160 Eh
Sum of electronic and thermal Energies -724.453176 Eh
Sum of electronic and thermal Enthalpies -724.452231 Eh
Sum of electronic and thermal Free Energies -724.511232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7618 -4.2756 -1.0082 4.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191

JOB |

Energies

Energy Value Units
SCF Done: -724.689109754 Eh

Energy Value Units
HF -724.6891098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7618 -4.2756 -1.0082 4.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191

JOB |

Energies

Energy Value Units
SCF Done: -724.689109754 Eh

Energy Value Units
HF -724.6891098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7618 -4.2756 -1.0082 4.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9823 -101.2117 -93.9205 3.6342 -0.1459 -5.7191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -724.739669993 Eh

Energy Value Units
HF -724.73967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7015 -4.2340 -0.9952 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3693 -101.0153 -93.6721 3.6716 -0.1100 -5.5763

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