GENERAL INFO

Title: 000117743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90400
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: -382.883091342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6731 0.7481 0.1078 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1297 -52.5405 -54.9598 2.7831 -3.0439 -0.0955

JOB |

Energies

Energy Value Units
SCF Done: -382.883101149 Eh
Zero-point correction 0.180647 Eh
Thermal correction to Energy 0.190176 Eh
Thermal correction to Enthalpy 0.191121 Eh
Thermal correction to Gibbs Free Energy 0.144694 Eh
Sum of electronic and zero-point Energies -382.702455 Eh
Sum of electronic and thermal Energies -382.692925 Eh
Sum of electronic and thermal Enthalpies -382.691981 Eh
Sum of electronic and thermal Free Energies -382.738407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6873 0.6617 -0.0165 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3873 -52.4432 -55.1130 2.3513 -3.5902 -0.1450

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