GENERAL INFO

Title: 000037585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 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: -682.956177093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1596 -2.2591 0.1011 5.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3222 -80.0392 -93.7701 0.1166 -3.8340 -4.1636

JOB |

Energies

Energy Value Units
SCF Done: -682.956178831 Eh
Zero-point correction 0.162481 Eh
Thermal correction to Energy 0.176987 Eh
Thermal correction to Enthalpy 0.177931 Eh
Thermal correction to Gibbs Free Energy 0.119725 Eh
Sum of electronic and zero-point Energies -682.793697 Eh
Sum of electronic and thermal Energies -682.779192 Eh
Sum of electronic and thermal Enthalpies -682.778247 Eh
Sum of electronic and thermal Free Energies -682.836454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4725 -1.0990 0.7600 5.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5604 -85.5451 -88.6468 3.5894 -5.9826 -7.2190

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