GENERAL INFO

Title: 000197679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 2
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: -513.524146167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5882 -0.7550 -0.8928 1.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0540 -68.1665 -62.9311 -8.0431 -2.6876 0.6606

JOB |

Energies

Energy Value Units
SCF Done: -513.524146725 Eh
Zero-point correction 0.129608 Eh
Thermal correction to Energy 0.140134 Eh
Thermal correction to Enthalpy 0.141079 Eh
Thermal correction to Gibbs Free Energy 0.093025 Eh
Sum of electronic and zero-point Energies -513.394539 Eh
Sum of electronic and thermal Energies -513.384012 Eh
Sum of electronic and thermal Enthalpies -513.383068 Eh
Sum of electronic and thermal Free Energies -513.431122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5118 -0.9244 -0.8655 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1350 -67.4100 -63.0870 -7.8497 -0.5602 1.9240

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