GENERAL INFO

Title: 000180586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 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: -533.941682949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5068 -0.9214 0.0000 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2789 -81.1233 -70.5921 -1.5840 0.0002 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -533.941684773 Eh
Zero-point correction 0.181016 Eh
Thermal correction to Energy 0.191027 Eh
Thermal correction to Enthalpy 0.191971 Eh
Thermal correction to Gibbs Free Energy 0.144852 Eh
Sum of electronic and zero-point Energies -533.760668 Eh
Sum of electronic and thermal Energies -533.750658 Eh
Sum of electronic and thermal Enthalpies -533.749714 Eh
Sum of electronic and thermal Free Energies -533.796833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4990 0.9504 0.0000 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2719 -81.2306 -70.5922 -1.7042 -0.0005 0.0059

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