GENERAL INFO

Title: 000021885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14019
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: -381.717760321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4129 1.8362 -0.2925 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7389 -51.5139 -57.6615 1.0158 -0.6468 -0.7060

JOB |

Energies

Energy Value Units
SCF Done: -381.717775335 Eh
Zero-point correction 0.158259 Eh
Thermal correction to Energy 0.167078 Eh
Thermal correction to Enthalpy 0.168023 Eh
Thermal correction to Gibbs Free Energy 0.124510 Eh
Sum of electronic and zero-point Energies -381.559517 Eh
Sum of electronic and thermal Energies -381.550697 Eh
Sum of electronic and thermal Enthalpies -381.549753 Eh
Sum of electronic and thermal Free Energies -381.593265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4183 1.8552 0.0081 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0928 -51.5010 -57.7590 -0.7968 0.0035 0.0022

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