GENERAL INFO

Title: 000046153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31421
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: -551.668177461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4287 -3.2142 -0.0006 8.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9103 -59.6043 -73.2226 7.5054 0.0031 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -551.668186936 Eh
Zero-point correction 0.140533 Eh
Thermal correction to Energy 0.150069 Eh
Thermal correction to Enthalpy 0.151013 Eh
Thermal correction to Gibbs Free Energy 0.106044 Eh
Sum of electronic and zero-point Energies -551.527654 Eh
Sum of electronic and thermal Energies -551.518118 Eh
Sum of electronic and thermal Enthalpies -551.517174 Eh
Sum of electronic and thermal Free Energies -551.562142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4813 3.0900 -0.0006 8.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7612 -59.3897 -73.2227 7.5447 -0.0028 0.0012

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