GENERAL INFO

Title: 000018911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13211
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: -423.339141352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6365 -1.5369 -0.0030 2.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5864 -63.6508 -59.3502 3.4173 0.0078 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -423.339237854 Eh
Zero-point correction 0.235323 Eh
Thermal correction to Energy 0.244476 Eh
Thermal correction to Enthalpy 0.245420 Eh
Thermal correction to Gibbs Free Energy 0.202213 Eh
Sum of electronic and zero-point Energies -423.103915 Eh
Sum of electronic and thermal Energies -423.094762 Eh
Sum of electronic and thermal Enthalpies -423.093818 Eh
Sum of electronic and thermal Free Energies -423.137025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5442 1.6289 0.0008 2.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2638 -64.1471 -59.3494 3.6515 0.0017 -0.0025

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