GENERAL INFO

Title: 000007694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1
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: -444.208467749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6771 0.0210 0.6030 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5645 -61.5374 -72.1746 -0.1754 -5.8943 -0.2460

JOB |

Energies

Energy Value Units
SCF Done: -444.208468740 Eh
Zero-point correction 0.225813 Eh
Thermal correction to Energy 0.237786 Eh
Thermal correction to Enthalpy 0.238731 Eh
Thermal correction to Gibbs Free Energy 0.186850 Eh
Sum of electronic and zero-point Energies -443.982656 Eh
Sum of electronic and thermal Energies -443.970682 Eh
Sum of electronic and thermal Enthalpies -443.969738 Eh
Sum of electronic and thermal Free Energies -444.021619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6781 -0.0179 0.6004 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0941 -61.5345 -72.2307 -0.1403 5.8967 0.1740

Report data Creative Commons License
This HTML file Creative Commons License