GENERAL INFO

Title: 000117312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89607
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: -513.616227035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3054 3.9894 1.8555 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3899 -65.7159 -67.1207 -12.1965 -3.5645 3.7287

JOB |

Energies

Energy Value Units
SCF Done: -513.616226794 Eh
Zero-point correction 0.135222 Eh
Thermal correction to Energy 0.143986 Eh
Thermal correction to Enthalpy 0.144930 Eh
Thermal correction to Gibbs Free Energy 0.101462 Eh
Sum of electronic and zero-point Energies -513.481005 Eh
Sum of electronic and thermal Energies -513.472241 Eh
Sum of electronic and thermal Enthalpies -513.471297 Eh
Sum of electronic and thermal Free Energies -513.514765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -3.9678 1.9182 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5689 -66.6998 -67.0107 -11.2321 3.5963 -3.5740

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