GENERAL INFO

Title: indigo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321957
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H10N2O2
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: -874.788446765 Eh

JOB |

Energies

Energy Value Units
SCF Done: -874.788446765 Eh
Zero-point correction 0.228614 Eh
Thermal correction to Energy 0.243032 Eh
Thermal correction to Enthalpy 0.243976 Eh
Thermal correction to Gibbs Free Energy 0.187294 Eh
Sum of electronic and zero-point Energies -874.559833 Eh
Sum of electronic and thermal Energies -874.545415 Eh
Sum of electronic and thermal Enthalpies -874.544471 Eh
Sum of electronic and thermal Free Energies -874.601153 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
-112.3047 -82.5955 -118.0521 11.5196 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -874.788446765 Eh

Energy Value Units
HF -874.7884468 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
-112.3047 -82.5956 -118.0521 11.5196 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -874.788446765 Eh

Energy Value Units
HF -874.7884468 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
-112.3047 -82.5956 -118.0521 11.5196 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -874.788446765 Eh

Energy Value Units
HF -874.7884468 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
-112.3047 -82.5956 -118.0521 11.5196 -0.0000 0.0000

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