GENERAL INFO

Title: 000022682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18003
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: -500.642147412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4048 3.0665 -0.2482 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5058 -85.2342 -71.0042 10.1334 -1.2559 0.4108

JOB |

Energies

Energy Value Units
SCF Done: -500.642148565 Eh
Zero-point correction 0.264363 Eh
Thermal correction to Energy 0.277706 Eh
Thermal correction to Enthalpy 0.278651 Eh
Thermal correction to Gibbs Free Energy 0.224628 Eh
Sum of electronic and zero-point Energies -500.377786 Eh
Sum of electronic and thermal Energies -500.364442 Eh
Sum of electronic and thermal Enthalpies -500.363498 Eh
Sum of electronic and thermal Free Energies -500.417520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3438 -3.0914 0.2755 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0516 -85.7516 -71.0624 -9.9173 1.3691 0.7191

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