GENERAL INFO

Title: 000014312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9402
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: -551.629560064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5564 4.6152 0.0010 4.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2542 -71.6433 -73.0880 0.2253 -0.0003 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -551.629560446 Eh
Zero-point correction 0.140426 Eh
Thermal correction to Energy 0.148967 Eh
Thermal correction to Enthalpy 0.149911 Eh
Thermal correction to Gibbs Free Energy 0.106959 Eh
Sum of electronic and zero-point Energies -551.489135 Eh
Sum of electronic and thermal Energies -551.480594 Eh
Sum of electronic and thermal Enthalpies -551.479650 Eh
Sum of electronic and thermal Free Energies -551.522602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 -4.6306 0.0010 4.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2555 -71.0382 -73.0880 -0.0017 0.0005 0.0025

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