GENERAL INFO

Title: 000027457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18498
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: -381.717682457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 0.3586 0.0465 1.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0094 -56.8447 -55.0683 -5.8279 -0.8781 1.5581

JOB |

Energies

Energy Value Units
SCF Done: -381.717683643 Eh
Zero-point correction 0.157218 Eh
Thermal correction to Energy 0.166181 Eh
Thermal correction to Enthalpy 0.167126 Eh
Thermal correction to Gibbs Free Energy 0.122999 Eh
Sum of electronic and zero-point Energies -381.560466 Eh
Sum of electronic and thermal Energies -381.551502 Eh
Sum of electronic and thermal Enthalpies -381.550558 Eh
Sum of electronic and thermal Free Energies -381.594684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0184 0.3759 -0.0354 1.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4579 -56.5586 -55.1975 5.8791 -0.6392 -1.6655

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