GENERAL INFO

Title: indigo-chromophore-conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321958
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.525899100 Eh

JOB |

Energies

Energy Value Units
SCF Done: -415.525899100 Eh
Zero-point correction 0.106841 Eh
Thermal correction to Energy 0.115249 Eh
Thermal correction to Enthalpy 0.116193 Eh
Thermal correction to Gibbs Free Energy 0.073962 Eh
Sum of electronic and zero-point Energies -415.419058 Eh
Sum of electronic and thermal Energies -415.410650 Eh
Sum of electronic and thermal Enthalpies -415.409706 Eh
Sum of electronic and thermal Free Energies -415.451937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.2035 0.0001 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8122 -39.8953 -44.6495 -0.7189 -0.0003 0.0003

JOB |

Energies


Energy Value Units
HF -415.5258991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.2035 0.0001 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8122 -39.8953 -44.6495 -0.7189 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -415.525899100 Eh

Energy Value Units
HF -415.5258991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.2035 0.0001 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8122 -39.8953 -44.6495 -0.7189 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -415.525899100 Eh

Energy Value Units
HF -415.5258991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 2.2035 0.0001 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8122 -39.8953 -44.6495 -0.7189 -0.0003 0.0003

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