GENERAL INFO

Title: 000118763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90243
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: -609.077762854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4921 -3.9115 -0.9714 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3915 -82.3674 -79.8236 -3.2215 3.9579 -4.7945

JOB |

Energies

Energy Value Units
SCF Done: -609.077822671 Eh
Zero-point correction 0.186061 Eh
Thermal correction to Energy 0.197314 Eh
Thermal correction to Enthalpy 0.198258 Eh
Thermal correction to Gibbs Free Energy 0.147020 Eh
Sum of electronic and zero-point Energies -608.891762 Eh
Sum of electronic and thermal Energies -608.880509 Eh
Sum of electronic and thermal Enthalpies -608.879565 Eh
Sum of electronic and thermal Free Energies -608.930803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 -3.3829 2.2371 4.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4682 -85.6279 -77.7650 1.0359 3.1328 1.7934

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