GENERAL INFO

Title: 000146442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78676
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: -462.522561265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5537 -0.1612 0.0660 0.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5638 -66.0867 -73.1215 -5.3911 -6.6196 -1.7568

JOB |

Energies

Energy Value Units
SCF Done: -462.522581614 Eh
Zero-point correction 0.255287 Eh
Thermal correction to Energy 0.269729 Eh
Thermal correction to Enthalpy 0.270674 Eh
Thermal correction to Gibbs Free Energy 0.212069 Eh
Sum of electronic and zero-point Energies -462.267295 Eh
Sum of electronic and thermal Energies -462.252852 Eh
Sum of electronic and thermal Enthalpies -462.251908 Eh
Sum of electronic and thermal Free Energies -462.310513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5526 0.1764 0.0184 0.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6360 -66.3423 -73.0370 1.2733 8.3521 2.2692

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