GENERAL INFO

Title: 000162518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101322
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: -609.123043495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4023 -4.6600 -0.0026 4.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0631 -67.4514 -85.3195 5.4474 0.0179 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -609.123007034 Eh
Zero-point correction 0.186206 Eh
Thermal correction to Energy 0.197177 Eh
Thermal correction to Enthalpy 0.198121 Eh
Thermal correction to Gibbs Free Energy 0.148679 Eh
Sum of electronic and zero-point Energies -608.936802 Eh
Sum of electronic and thermal Energies -608.925830 Eh
Sum of electronic and thermal Enthalpies -608.924886 Eh
Sum of electronic and thermal Free Energies -608.974328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 -4.6379 0.0034 4.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7004 -68.3304 -85.3187 -5.7943 0.0174 -0.0033

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