GENERAL INFO

Title: 000296611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O
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: -609.086106795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4053 2.2136 0.1817 4.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5033 -88.0993 -82.7301 4.5286 4.7925 -3.3422

JOB |

Energies

Energy Value Units
SCF Done: -609.086096053 Eh
Zero-point correction 0.185785 Eh
Thermal correction to Energy 0.197834 Eh
Thermal correction to Enthalpy 0.198778 Eh
Thermal correction to Gibbs Free Energy 0.146071 Eh
Sum of electronic and zero-point Energies -608.900311 Eh
Sum of electronic and thermal Energies -608.888262 Eh
Sum of electronic and thermal Enthalpies -608.887318 Eh
Sum of electronic and thermal Free Energies -608.940025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4479 -2.1477 0.1716 4.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5827 -88.2819 -82.9221 3.8619 -4.6627 3.5209

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