GENERAL INFO

Title: 000034240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21373
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: -515.710169489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1816 -0.9697 0.0394 7.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5527 -61.4138 -74.0546 -10.3239 -0.3861 0.2557

JOB |

Energies

Energy Value Units
SCF Done: -515.710170047 Eh
Zero-point correction 0.161262 Eh
Thermal correction to Energy 0.172491 Eh
Thermal correction to Enthalpy 0.173436 Eh
Thermal correction to Gibbs Free Energy 0.123634 Eh
Sum of electronic and zero-point Energies -515.548908 Eh
Sum of electronic and thermal Energies -515.537679 Eh
Sum of electronic and thermal Enthalpies -515.536735 Eh
Sum of electronic and thermal Free Energies -515.586536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1944 -0.8713 -0.0037 7.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7187 -61.7328 -74.0589 -10.4232 0.0393 -0.0007

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