GENERAL INFO

Title: 000136107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69899
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: -422.149051879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.8748 -0.0035 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9498 -62.6480 -57.1735 -0.0025 -0.0069 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -422.149051856 Eh
Zero-point correction 0.215191 Eh
Thermal correction to Energy 0.222188 Eh
Thermal correction to Enthalpy 0.223133 Eh
Thermal correction to Gibbs Free Energy 0.184398 Eh
Sum of electronic and zero-point Energies -421.933861 Eh
Sum of electronic and thermal Energies -421.926863 Eh
Sum of electronic and thermal Enthalpies -421.925919 Eh
Sum of electronic and thermal Free Energies -421.964653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.8748 0.0001 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1735 -62.7048 -66.9498 0.0012 -0.0009 0.0000

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