GENERAL INFO

Title: 000142825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76073
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: -462.588733809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1909 -0.4308 0.9028 1.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9871 -70.6935 -66.0084 -2.4294 0.9825 -0.7016

JOB |

Energies

Energy Value Units
SCF Done: -462.588745946 Eh
Zero-point correction 0.261796 Eh
Thermal correction to Energy 0.273171 Eh
Thermal correction to Enthalpy 0.274116 Eh
Thermal correction to Gibbs Free Energy 0.222698 Eh
Sum of electronic and zero-point Energies -462.326949 Eh
Sum of electronic and thermal Energies -462.315575 Eh
Sum of electronic and thermal Enthalpies -462.314630 Eh
Sum of electronic and thermal Free Energies -462.366048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1898 -0.9099 0.4160 1.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9958 -66.1018 -70.7306 1.0304 -2.4379 -0.5676

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