GENERAL INFO

Title: 000069141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -476.527537178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9262 6.2737 0.0003 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5512 -58.2867 -67.9033 -10.3669 -0.0007 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -476.527542623 Eh
Zero-point correction 0.138020 Eh
Thermal correction to Energy 0.145946 Eh
Thermal correction to Enthalpy 0.146891 Eh
Thermal correction to Gibbs Free Energy 0.105302 Eh
Sum of electronic and zero-point Energies -476.389523 Eh
Sum of electronic and thermal Energies -476.381596 Eh
Sum of electronic and thermal Enthalpies -476.380652 Eh
Sum of electronic and thermal Free Energies -476.422241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 -6.2574 -0.0003 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6648 -58.2562 -67.9034 10.3086 0.0008 -0.0035

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