GENERAL INFO

Title: 000105777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -500.652949339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8673 -0.0013 0.3474 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0389 -70.6264 -72.1225 0.0066 1.9335 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -500.652954798 Eh
Zero-point correction 0.262223 Eh
Thermal correction to Energy 0.275867 Eh
Thermal correction to Enthalpy 0.276811 Eh
Thermal correction to Gibbs Free Energy 0.223886 Eh
Sum of electronic and zero-point Energies -500.390731 Eh
Sum of electronic and thermal Energies -500.377088 Eh
Sum of electronic and thermal Enthalpies -500.376144 Eh
Sum of electronic and thermal Free Energies -500.429069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8774 0.0011 -0.2106 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8941 -70.6266 -72.2845 0.0120 2.9719 -0.0016

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