GENERAL INFO

Title: 000119406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90187
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: -609.073274578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8044 0.8555 -2.5763 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8668 -55.7613 -87.6300 -3.6457 -13.4658 -3.3095

JOB |

Energies

Energy Value Units
SCF Done: -609.073247898 Eh
Zero-point correction 0.185390 Eh
Thermal correction to Energy 0.197767 Eh
Thermal correction to Enthalpy 0.198711 Eh
Thermal correction to Gibbs Free Energy 0.146012 Eh
Sum of electronic and zero-point Energies -608.887858 Eh
Sum of electronic and thermal Energies -608.875481 Eh
Sum of electronic and thermal Enthalpies -608.874537 Eh
Sum of electronic and thermal Free Energies -608.927236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 -1.4351 -2.6502 4.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2166 -55.3497 -88.7504 0.7969 13.2542 -0.7909

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