GENERAL INFO

Title: 000088757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -381.706097377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1838 -1.0488 -1.1680 1.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9289 -56.5172 -54.4449 -1.8346 -0.3010 0.0587

JOB |

Energies

Energy Value Units
SCF Done: -381.706088477 Eh
Zero-point correction 0.158605 Eh
Thermal correction to Energy 0.167232 Eh
Thermal correction to Enthalpy 0.168176 Eh
Thermal correction to Gibbs Free Energy 0.124519 Eh
Sum of electronic and zero-point Energies -381.547484 Eh
Sum of electronic and thermal Energies -381.538856 Eh
Sum of electronic and thermal Enthalpies -381.537912 Eh
Sum of electronic and thermal Free Energies -381.581570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2495 1.4561 -0.5619 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2733 -55.6865 -54.8574 -2.6935 -0.8585 -0.8460

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