GENERAL INFO

Title: 000122754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -419.787696423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 3.2405 0.0573 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2185 -55.3243 -64.9060 -8.7828 0.1581 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -419.787692789 Eh
Zero-point correction 0.163433 Eh
Thermal correction to Energy 0.172400 Eh
Thermal correction to Enthalpy 0.173344 Eh
Thermal correction to Gibbs Free Energy 0.129064 Eh
Sum of electronic and zero-point Energies -419.624260 Eh
Sum of electronic and thermal Energies -419.615293 Eh
Sum of electronic and thermal Enthalpies -419.614349 Eh
Sum of electronic and thermal Free Energies -419.658628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1468 3.2388 0.0605 3.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9861 -55.8032 -64.9050 -8.5359 0.1911 0.0187

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