GENERAL INFO

Title: indigo-chromophore-conf1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321960
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C4H6N2O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -415.524758322 Eh

JOB |

Energies

Energy Value Units
SCF Done: -415.524758322 Eh
Zero-point correction 0.104797 Eh
Thermal correction to Energy 0.112421 Eh
Thermal correction to Enthalpy 0.113365 Eh
Thermal correction to Gibbs Free Energy 0.073690 Eh
Sum of electronic and zero-point Energies -415.419961 Eh
Sum of electronic and thermal Energies -415.412337 Eh
Sum of electronic and thermal Enthalpies -415.411393 Eh
Sum of electronic and thermal Free Energies -415.451068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1436 -32.3948 -47.7320 -8.5237 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.524758322 Eh

Energy Value Units
HF -415.5247583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1436 -32.3948 -47.7320 -8.5237 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.524758322 Eh

Energy Value Units
HF -415.5247583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1436 -32.3948 -47.7320 -8.5237 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.524758322 Eh

Energy Value Units
HF -415.5247583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1436 -32.3948 -47.7320 -8.5237 0.0000 0.0000

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