GENERAL INFO

Title: 000206808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123841
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: -609.129862396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9432 1.9895 0.1720 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2451 -67.2177 -84.7100 7.0008 0.5529 0.5225

JOB |

Energies

Energy Value Units
SCF Done: -609.129860946 Eh
Zero-point correction 0.189867 Eh
Thermal correction to Energy 0.200207 Eh
Thermal correction to Enthalpy 0.201152 Eh
Thermal correction to Gibbs Free Energy 0.153970 Eh
Sum of electronic and zero-point Energies -608.939994 Eh
Sum of electronic and thermal Energies -608.929654 Eh
Sum of electronic and thermal Enthalpies -608.928709 Eh
Sum of electronic and thermal Free Energies -608.975891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9269 2.0047 0.1789 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8266 -67.3848 -84.7006 7.0840 0.5574 0.6282

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