GENERAL INFO

Title: 000143310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75708
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: -422.112414805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.1683 0.0156 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5850 -69.3193 -61.0191 0.0010 0.0000 0.0383

JOB |

Energies

Energy Value Units
SCF Done: -422.112414759 Eh
Zero-point correction 0.203630 Eh
Thermal correction to Energy 0.215214 Eh
Thermal correction to Enthalpy 0.216158 Eh
Thermal correction to Gibbs Free Energy 0.167308 Eh
Sum of electronic and zero-point Energies -421.908785 Eh
Sum of electronic and thermal Energies -421.897201 Eh
Sum of electronic and thermal Enthalpies -421.896256 Eh
Sum of electronic and thermal Free Energies -421.945107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1683 0.0119 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5850 -69.5915 -61.0190 0.0000 -0.0002 -0.0304

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