GENERAL INFO

Title: 000139978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -382.908803098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2676 -0.0454 0.0001 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2403 -50.6783 -57.7280 -4.6356 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -382.908802501 Eh
Zero-point correction 0.179889 Eh
Thermal correction to Energy 0.189373 Eh
Thermal correction to Enthalpy 0.190317 Eh
Thermal correction to Gibbs Free Energy 0.145223 Eh
Sum of electronic and zero-point Energies -382.728914 Eh
Sum of electronic and thermal Energies -382.719429 Eh
Sum of electronic and thermal Enthalpies -382.718485 Eh
Sum of electronic and thermal Free Energies -382.763579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2672 -0.0668 0.0001 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1107 -50.7375 -57.7280 -4.6617 0.0002 0.0006

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