GENERAL INFO

Title: 000021860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14032
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: -513.581919297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9277 1.0990 -0.0013 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5700 -58.3444 -69.0255 -5.5488 -0.0040 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -513.581918423 Eh
Zero-point correction 0.132922 Eh
Thermal correction to Energy 0.141297 Eh
Thermal correction to Enthalpy 0.142241 Eh
Thermal correction to Gibbs Free Energy 0.099789 Eh
Sum of electronic and zero-point Energies -513.448996 Eh
Sum of electronic and thermal Energies -513.440622 Eh
Sum of electronic and thermal Enthalpies -513.439678 Eh
Sum of electronic and thermal Free Energies -513.482129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9227 -1.1123 0.0013 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0965 -58.3815 -69.0256 5.5882 0.0043 0.0005

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