GENERAL INFO

Title: 000231576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2
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: -462.606129810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0946 0.0082 0.1937 0.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9504 -77.7685 -65.3650 1.5258 -0.2900 2.0841

JOB |

Energies

Energy Value Units
SCF Done: -462.606096370 Eh
Zero-point correction 0.263045 Eh
Thermal correction to Energy 0.273617 Eh
Thermal correction to Enthalpy 0.274561 Eh
Thermal correction to Gibbs Free Energy 0.227983 Eh
Sum of electronic and zero-point Energies -462.343051 Eh
Sum of electronic and thermal Energies -462.332480 Eh
Sum of electronic and thermal Enthalpies -462.331536 Eh
Sum of electronic and thermal Free Energies -462.378113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 0.0151 0.1936 0.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0015 -77.5927 -65.4849 1.6880 -0.3736 2.4319

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