GENERAL INFO

Title: 000032235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -609.075709664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7137 -3.1515 1.1450 7.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7558 -79.4957 -80.5350 -1.1215 7.9327 2.1074

JOB |

Energies

Energy Value Units
SCF Done: -609.075692101 Eh
Zero-point correction 0.185797 Eh
Thermal correction to Energy 0.197495 Eh
Thermal correction to Enthalpy 0.198439 Eh
Thermal correction to Gibbs Free Energy 0.145175 Eh
Sum of electronic and zero-point Energies -608.889896 Eh
Sum of electronic and thermal Energies -608.878197 Eh
Sum of electronic and thermal Enthalpies -608.877253 Eh
Sum of electronic and thermal Free Energies -608.930517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7133 -2.7975 1.8490 7.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4384 -78.6810 -81.5221 0.7252 8.0900 1.7388

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