GENERAL INFO

Title: 000040838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -418.557564256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 -2.5664 0.5682 2.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5022 -60.4283 -59.0961 -11.2188 0.5464 1.8157

JOB |

Energies

Energy Value Units
SCF Done: -418.557541274 Eh
Zero-point correction 0.141369 Eh
Thermal correction to Energy 0.150371 Eh
Thermal correction to Enthalpy 0.151316 Eh
Thermal correction to Gibbs Free Energy 0.106776 Eh
Sum of electronic and zero-point Energies -418.416172 Eh
Sum of electronic and thermal Energies -418.407170 Eh
Sum of electronic and thermal Enthalpies -418.406226 Eh
Sum of electronic and thermal Free Energies -418.450765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7056 2.4454 0.0810 2.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5744 -58.2387 -58.9541 11.2398 1.3478 -0.5853

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