GENERAL INFO

Title: 000027845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.320150143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8039 -0.0165 1.4924 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6180 -63.1165 -61.2527 -1.5081 5.3091 0.5130

JOB |

Energies

Energy Value Units
SCF Done: -423.320168298 Eh
Zero-point correction 0.234129 Eh
Thermal correction to Energy 0.243998 Eh
Thermal correction to Enthalpy 0.244942 Eh
Thermal correction to Gibbs Free Energy 0.199088 Eh
Sum of electronic and zero-point Energies -423.086040 Eh
Sum of electronic and thermal Energies -423.076170 Eh
Sum of electronic and thermal Enthalpies -423.075226 Eh
Sum of electronic and thermal Free Energies -423.121080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8395 -0.0427 -1.4721 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5021 -63.1358 -61.5915 1.5859 4.9911 -0.5166

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