GENERAL INFO

Title: 000139601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74309
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: -495.883560055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6598 -3.0274 0.0002 3.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1852 -70.3496 -66.8744 -10.6960 0.0008 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -495.883564672 Eh
Zero-point correction 0.176195 Eh
Thermal correction to Energy 0.184837 Eh
Thermal correction to Enthalpy 0.185782 Eh
Thermal correction to Gibbs Free Energy 0.141922 Eh
Sum of electronic and zero-point Energies -495.707370 Eh
Sum of electronic and thermal Energies -495.698727 Eh
Sum of electronic and thermal Enthalpies -495.697783 Eh
Sum of electronic and thermal Free Energies -495.741643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 3.0479 -0.0031 3.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4238 -71.4043 -66.8749 -10.3994 0.0101 0.0096

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