GENERAL INFO

Title: 000066983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38977
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: -423.269298994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.7997 -0.0002 0.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0113 -63.1219 -62.6263 -0.0003 -2.8225 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -423.269298988 Eh
Zero-point correction 0.227791 Eh
Thermal correction to Energy 0.241156 Eh
Thermal correction to Enthalpy 0.242101 Eh
Thermal correction to Gibbs Free Energy 0.185963 Eh
Sum of electronic and zero-point Energies -423.041508 Eh
Sum of electronic and thermal Energies -423.028143 Eh
Sum of electronic and thermal Enthalpies -423.027198 Eh
Sum of electronic and thermal Free Energies -423.083336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7997 0.0001 0.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0018 -63.0050 -62.6357 -0.0001 2.8014 0.0001

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