GENERAL INFO

Title: 000296576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189648
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: -462.579150315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 1.2822 0.0025 1.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7390 -69.2051 -69.5047 -0.0095 -1.0299 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -462.579183550 Eh
Zero-point correction 0.261975 Eh
Thermal correction to Energy 0.273223 Eh
Thermal correction to Enthalpy 0.274168 Eh
Thermal correction to Gibbs Free Energy 0.223181 Eh
Sum of electronic and zero-point Energies -462.317209 Eh
Sum of electronic and thermal Energies -462.305960 Eh
Sum of electronic and thermal Enthalpies -462.305016 Eh
Sum of electronic and thermal Free Energies -462.356003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0030 -1.2824 1.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6772 -69.5656 -69.0522 -0.8767 -0.0034 0.0032

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