GENERAL INFO

Title: 000026332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17018
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: -381.719086746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 -1.0363 0.0778 1.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5010 -60.1117 -54.8100 -4.9413 1.5855 -0.5767

JOB |

Energies

Energy Value Units
SCF Done: -381.719083301 Eh
Zero-point correction 0.156865 Eh
Thermal correction to Energy 0.165223 Eh
Thermal correction to Enthalpy 0.166167 Eh
Thermal correction to Gibbs Free Energy 0.122794 Eh
Sum of electronic and zero-point Energies -381.562218 Eh
Sum of electronic and thermal Energies -381.553860 Eh
Sum of electronic and thermal Enthalpies -381.552916 Eh
Sum of electronic and thermal Free Energies -381.596289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2274 -1.0355 -0.0662 1.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5864 -59.8444 -55.0865 -5.2906 0.7968 -1.2607

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