GENERAL INFO

Title: indigo-chromophore-conf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321959
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -415.524463061 Eh

JOB |

Energies

Energy Value Units
SCF Done: -415.524463061 Eh
Zero-point correction 0.106991 Eh
Thermal correction to Energy 0.115557 Eh
Thermal correction to Enthalpy 0.116501 Eh
Thermal correction to Gibbs Free Energy 0.074552 Eh
Sum of electronic and zero-point Energies -415.417472 Eh
Sum of electronic and thermal Energies -415.408906 Eh
Sum of electronic and thermal Enthalpies -415.407962 Eh
Sum of electronic and thermal Free Energies -415.449911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4461 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8665 -60.7742 -44.8610 -10.8200 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.524463061 Eh

Energy Value Units
HF -415.5244631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 2.4461 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8665 -60.7742 -44.8610 -10.8200 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.524463061 Eh

Energy Value Units
HF -415.5244631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 2.4461 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8665 -60.7742 -44.8610 -10.8200 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.524463061 Eh

Energy Value Units
HF -415.5244631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 2.4461 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8665 -60.7742 -44.8610 -10.8200 0.0000 0.0000

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