GENERAL INFO

Title: 000131085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.718404666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4677 0.8900 1.5512 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4160 -54.6197 -73.6780 -5.9427 4.6281 3.2476

JOB |

Energies

Energy Value Units
SCF Done: -515.718421119 Eh
Zero-point correction 0.164561 Eh
Thermal correction to Energy 0.174043 Eh
Thermal correction to Enthalpy 0.174987 Eh
Thermal correction to Gibbs Free Energy 0.129192 Eh
Sum of electronic and zero-point Energies -515.553860 Eh
Sum of electronic and thermal Energies -515.544378 Eh
Sum of electronic and thermal Enthalpies -515.543434 Eh
Sum of electronic and thermal Free Energies -515.589229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4702 1.0562 1.4410 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2983 -54.0823 -74.1290 -5.4952 5.1941 1.1075

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