GENERAL INFO

Title: 000099452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.658019097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8046 2.6034 -0.0540 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7122 -62.6007 -69.8616 10.7010 0.4564 -0.3115

JOB |

Energies

Energy Value Units
SCF Done: -551.658025910 Eh
Zero-point correction 0.137769 Eh
Thermal correction to Energy 0.147921 Eh
Thermal correction to Enthalpy 0.148865 Eh
Thermal correction to Gibbs Free Energy 0.101280 Eh
Sum of electronic and zero-point Energies -551.520256 Eh
Sum of electronic and thermal Energies -551.510105 Eh
Sum of electronic and thermal Enthalpies -551.509161 Eh
Sum of electronic and thermal Free Energies -551.556746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 -2.5894 -0.0018 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3793 -63.0772 -69.8531 11.1468 -0.0454 0.0227

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