GENERAL INFO

Title: 000288604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2
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: -381.714668140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8605 2.1306 -0.0052 2.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8719 -48.4835 -57.6820 -6.9790 0.0126 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -381.714666995 Eh
Zero-point correction 0.157764 Eh
Thermal correction to Energy 0.166619 Eh
Thermal correction to Enthalpy 0.167564 Eh
Thermal correction to Gibbs Free Energy 0.124351 Eh
Sum of electronic and zero-point Energies -381.556903 Eh
Sum of electronic and thermal Energies -381.548048 Eh
Sum of electronic and thermal Enthalpies -381.547103 Eh
Sum of electronic and thermal Free Energies -381.590316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8506 -2.1393 -0.0013 2.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8022 -48.6324 -57.6820 -7.0279 -0.0044 -0.0043

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