GENERAL INFO

Title: 000018338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -422.139640933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6120 -0.4889 -0.0060 4.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1874 -58.8188 -61.3948 -2.3700 2.6587 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -422.139599565 Eh
Zero-point correction 0.209464 Eh
Thermal correction to Energy 0.219697 Eh
Thermal correction to Enthalpy 0.220642 Eh
Thermal correction to Gibbs Free Energy 0.173157 Eh
Sum of electronic and zero-point Energies -421.930135 Eh
Sum of electronic and thermal Energies -421.919902 Eh
Sum of electronic and thermal Enthalpies -421.918958 Eh
Sum of electronic and thermal Free Energies -421.966442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6185 0.4037 -0.1284 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4298 -58.7494 -61.5480 1.8401 -3.3935 -0.0704

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