GENERAL INFO

Title: 000080971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -589.732288355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4465 -0.9239 0.0002 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6846 -77.3499 -77.4232 8.1002 0.0013 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -589.732285958 Eh
Zero-point correction 0.146577 Eh
Thermal correction to Energy 0.156382 Eh
Thermal correction to Enthalpy 0.157326 Eh
Thermal correction to Gibbs Free Energy 0.110780 Eh
Sum of electronic and zero-point Energies -589.585709 Eh
Sum of electronic and thermal Energies -589.575904 Eh
Sum of electronic and thermal Enthalpies -589.574960 Eh
Sum of electronic and thermal Free Energies -589.621506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4534 0.9131 0.0002 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2953 -77.4809 -77.4231 8.0291 -0.0010 -0.0018

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