GENERAL INFO

Title: 000007626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4243
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: -513.502104224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7585 -0.6085 0.0289 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1180 -57.9013 -66.6485 -1.2849 0.0118 0.3240

JOB |

Energies

Energy Value Units
SCF Done: -513.502105206 Eh
Zero-point correction 0.133158 Eh
Thermal correction to Energy 0.142434 Eh
Thermal correction to Enthalpy 0.143378 Eh
Thermal correction to Gibbs Free Energy 0.097437 Eh
Sum of electronic and zero-point Energies -513.368947 Eh
Sum of electronic and thermal Energies -513.359671 Eh
Sum of electronic and thermal Enthalpies -513.358727 Eh
Sum of electronic and thermal Free Energies -513.404668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7613 -0.5769 0.0003 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7127 -57.8772 -66.6602 -1.1265 0.0082 -0.0077

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