GENERAL INFO

Title: 000092464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -462.598185299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 -0.8151 -1.3609 1.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9554 -67.0627 -69.0591 4.7592 2.8226 -4.1209

JOB |

Energies

Energy Value Units
SCF Done: -462.598212437 Eh
Zero-point correction 0.262528 Eh
Thermal correction to Energy 0.273887 Eh
Thermal correction to Enthalpy 0.274831 Eh
Thermal correction to Gibbs Free Energy 0.226033 Eh
Sum of electronic and zero-point Energies -462.335685 Eh
Sum of electronic and thermal Energies -462.324325 Eh
Sum of electronic and thermal Enthalpies -462.323381 Eh
Sum of electronic and thermal Free Energies -462.372180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4021 -0.7266 -1.3763 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5196 -68.1920 -69.4286 3.7400 2.0829 -4.5233

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