GENERAL INFO

Title: 000136798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69299
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: -476.456756758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0861 3.1638 -0.2448 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5635 -58.7163 -68.2310 8.9726 -0.1871 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -476.456756620 Eh
Zero-point correction 0.135717 Eh
Thermal correction to Energy 0.144008 Eh
Thermal correction to Enthalpy 0.144952 Eh
Thermal correction to Gibbs Free Energy 0.101187 Eh
Sum of electronic and zero-point Energies -476.321040 Eh
Sum of electronic and thermal Energies -476.312748 Eh
Sum of electronic and thermal Enthalpies -476.311804 Eh
Sum of electronic and thermal Free Energies -476.355570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0889 3.1722 0.0180 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4910 -58.6760 -68.2001 -8.8638 -0.0426 -0.0231

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