GENERAL INFO

Title: 000019111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -590.849730806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 -1.7927 -1.5575 2.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4110 -67.9058 -72.6516 5.5055 2.5619 -5.1783

JOB |

Energies

Energy Value Units
SCF Done: -590.849702517 Eh
Zero-point correction 0.165547 Eh
Thermal correction to Energy 0.177736 Eh
Thermal correction to Enthalpy 0.178680 Eh
Thermal correction to Gibbs Free Energy 0.125778 Eh
Sum of electronic and zero-point Energies -590.684156 Eh
Sum of electronic and thermal Energies -590.671967 Eh
Sum of electronic and thermal Enthalpies -590.671023 Eh
Sum of electronic and thermal Free Energies -590.723924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1190 0.0659 2.3827 2.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6341 -65.9503 -74.5348 -1.1343 6.6482 -2.3332

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