GENERAL INFO

Title: 000078498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53056
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: -381.731311284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8042 -1.6293 -0.1649 2.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8788 -44.2390 -59.4969 1.4914 0.0079 0.7992

JOB |

Energies

Energy Value Units
SCF Done: -381.731344328 Eh
Zero-point correction 0.159525 Eh
Thermal correction to Energy 0.168171 Eh
Thermal correction to Enthalpy 0.169115 Eh
Thermal correction to Gibbs Free Energy 0.126737 Eh
Sum of electronic and zero-point Energies -381.571819 Eh
Sum of electronic and thermal Energies -381.563174 Eh
Sum of electronic and thermal Enthalpies -381.562230 Eh
Sum of electronic and thermal Free Energies -381.604608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7490 1.6860 0.1872 2.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1982 -44.6009 -59.4240 -1.8042 -0.5112 1.3021

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