GENERAL INFO

Title: 000145633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79208
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: -422.156749024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 0.9854 -0.0015 2.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3615 -61.6340 -64.1232 0.7418 0.0019 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -422.156749359 Eh
Zero-point correction 0.206533 Eh
Thermal correction to Energy 0.217040 Eh
Thermal correction to Enthalpy 0.217984 Eh
Thermal correction to Gibbs Free Energy 0.170384 Eh
Sum of electronic and zero-point Energies -421.950216 Eh
Sum of electronic and thermal Energies -421.939709 Eh
Sum of electronic and thermal Enthalpies -421.938765 Eh
Sum of electronic and thermal Free Energies -421.986365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9098 -1.0348 0.0006 2.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0802 -61.5880 -64.1232 -0.2876 -0.0003 0.0006

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