GENERAL INFO

Title: 000007252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4584
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: -381.742951772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2184 -0.2013 0.0003 0.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7942 -46.1279 -60.8123 -2.4278 0.0129 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -381.742954779 Eh
Zero-point correction 0.157228 Eh
Thermal correction to Energy 0.167173 Eh
Thermal correction to Enthalpy 0.168117 Eh
Thermal correction to Gibbs Free Energy 0.123249 Eh
Sum of electronic and zero-point Energies -381.585726 Eh
Sum of electronic and thermal Energies -381.575782 Eh
Sum of electronic and thermal Enthalpies -381.574838 Eh
Sum of electronic and thermal Free Energies -381.619706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 0.1995 0.0003 0.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8483 -46.1014 -60.8124 -2.5180 -0.0129 0.0045

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