GENERAL INFO

Title: 000080123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -495.892515555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 -1.6823 -0.6276 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6960 -60.2966 -73.4141 0.9026 0.2862 0.8407

JOB |

Energies

Energy Value Units
SCF Done: -495.892498338 Eh
Zero-point correction 0.176672 Eh
Thermal correction to Energy 0.186643 Eh
Thermal correction to Enthalpy 0.187588 Eh
Thermal correction to Gibbs Free Energy 0.140917 Eh
Sum of electronic and zero-point Energies -495.715827 Eh
Sum of electronic and thermal Energies -495.705855 Eh
Sum of electronic and thermal Enthalpies -495.704911 Eh
Sum of electronic and thermal Free Energies -495.751582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1162 1.7495 -0.4340 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7194 -60.4198 -73.4390 0.8354 -0.1914 0.7007

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