GENERAL INFO

Title: 000078403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -461.389969138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0971 -1.8916 -1.9224 4.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6214 -65.6678 -68.8961 -7.8385 -5.9544 -1.0068

JOB |

Energies

Energy Value Units
SCF Done: -461.390055871 Eh
Zero-point correction 0.237242 Eh
Thermal correction to Energy 0.248921 Eh
Thermal correction to Enthalpy 0.249865 Eh
Thermal correction to Gibbs Free Energy 0.198259 Eh
Sum of electronic and zero-point Energies -461.152814 Eh
Sum of electronic and thermal Energies -461.141135 Eh
Sum of electronic and thermal Enthalpies -461.140191 Eh
Sum of electronic and thermal Free Energies -461.191796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0458 -2.0609 1.8557 4.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1666 -66.5994 -68.6645 9.5129 -5.7080 1.1301

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