GENERAL INFO

Title: 000012590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10780
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: -381.686025134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 3.9689 -0.0372 3.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0246 -54.1530 -51.9690 0.0342 0.0243 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -381.686025606 Eh
Zero-point correction 0.155704 Eh
Thermal correction to Energy 0.166043 Eh
Thermal correction to Enthalpy 0.166987 Eh
Thermal correction to Gibbs Free Energy 0.118789 Eh
Sum of electronic and zero-point Energies -381.530321 Eh
Sum of electronic and thermal Energies -381.519983 Eh
Sum of electronic and thermal Enthalpies -381.519038 Eh
Sum of electronic and thermal Free Energies -381.567236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 3.9691 -0.0007 3.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0246 -54.6211 -51.9686 -0.0296 0.0185 -0.0006

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