GENERAL INFO

Title: 000144985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79657
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: -462.571455429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 0.0962 0.3425 0.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5591 -73.8140 -67.1649 -1.1613 0.5374 0.2377

JOB |

Energies

Energy Value Units
SCF Done: -462.571422059 Eh
Zero-point correction 0.263128 Eh
Thermal correction to Energy 0.273271 Eh
Thermal correction to Enthalpy 0.274215 Eh
Thermal correction to Gibbs Free Energy 0.228411 Eh
Sum of electronic and zero-point Energies -462.308294 Eh
Sum of electronic and thermal Energies -462.298152 Eh
Sum of electronic and thermal Enthalpies -462.297207 Eh
Sum of electronic and thermal Free Energies -462.343011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 0.0887 -0.3540 0.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3579 -73.9110 -67.2944 0.4016 0.5010 -0.6986

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