GENERAL INFO

Title: 000078948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.514747727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0008 0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4993 -63.2327 -64.8857 2.7456 -5.7237 2.0153

JOB |

Energies

Energy Value Units
SCF Done: -424.514738184 Eh
Zero-point correction 0.251230 Eh
Thermal correction to Energy 0.264566 Eh
Thermal correction to Enthalpy 0.265511 Eh
Thermal correction to Gibbs Free Energy 0.210210 Eh
Sum of electronic and zero-point Energies -424.263508 Eh
Sum of electronic and thermal Energies -424.250172 Eh
Sum of electronic and thermal Enthalpies -424.249228 Eh
Sum of electronic and thermal Free Energies -424.304528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0008 0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3749 -63.6105 -64.6325 3.1966 -5.4089 2.1747

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