GENERAL INFO

Title: 000173976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -347.609632130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4398 -0.5125 -0.4175 4.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3556 -45.5579 -43.0919 -2.5032 -1.3995 -1.5042

JOB |

Energies

Energy Value Units
SCF Done: -347.609609088 Eh
Zero-point correction 0.232764 Eh
Thermal correction to Energy 0.244158 Eh
Thermal correction to Enthalpy 0.245102 Eh
Thermal correction to Gibbs Free Energy 0.195993 Eh
Sum of electronic and zero-point Energies -347.376845 Eh
Sum of electronic and thermal Energies -347.365451 Eh
Sum of electronic and thermal Enthalpies -347.364507 Eh
Sum of electronic and thermal Free Energies -347.413616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3833 0.6586 -0.3991 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2559 -45.5208 -43.3001 -1.8491 1.1137 1.6886

Report data Creative Commons License
This HTML file Creative Commons License