GENERAL INFO

Title: 000075240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49222
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: -495.878078443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9405 -0.2426 -0.0407 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0366 -64.9532 -75.4075 -2.7994 0.3324 0.1205

JOB |

Energies

Energy Value Units
SCF Done: -495.878112775 Eh
Zero-point correction 0.177621 Eh
Thermal correction to Energy 0.187677 Eh
Thermal correction to Enthalpy 0.188622 Eh
Thermal correction to Gibbs Free Energy 0.141966 Eh
Sum of electronic and zero-point Energies -495.700492 Eh
Sum of electronic and thermal Energies -495.690435 Eh
Sum of electronic and thermal Enthalpies -495.689491 Eh
Sum of electronic and thermal Free Energies -495.736147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 -0.1607 0.0165 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7598 -64.4524 -75.4176 3.4708 -0.0201 0.0024

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