GENERAL INFO

Title: 000114683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94036
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: -513.602929991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 -1.2978 0.0007 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4113 -51.1734 -69.1282 12.8031 -0.0018 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -513.602932073 Eh
Zero-point correction 0.134680 Eh
Thermal correction to Energy 0.143573 Eh
Thermal correction to Enthalpy 0.144517 Eh
Thermal correction to Gibbs Free Energy 0.101365 Eh
Sum of electronic and zero-point Energies -513.468252 Eh
Sum of electronic and thermal Energies -513.459359 Eh
Sum of electronic and thermal Enthalpies -513.458415 Eh
Sum of electronic and thermal Free Energies -513.501567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5147 1.3405 0.0007 2.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4760 -51.8857 -69.1282 12.7744 0.0016 0.0008

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