GENERAL INFO

Title: 000002068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.579312374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5334 0.3587 -0.8997 1.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4585 -67.1831 -71.4368 1.2528 1.3570 -2.4313

JOB |

Energies

Energy Value Units
SCF Done: -446.579289442 Eh
Zero-point correction 0.272844 Eh
Thermal correction to Energy 0.284218 Eh
Thermal correction to Enthalpy 0.285163 Eh
Thermal correction to Gibbs Free Energy 0.236804 Eh
Sum of electronic and zero-point Energies -446.306445 Eh
Sum of electronic and thermal Energies -446.295071 Eh
Sum of electronic and thermal Enthalpies -446.294127 Eh
Sum of electronic and thermal Free Energies -446.342485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5283 0.3758 0.8958 1.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5839 -67.1121 -71.4959 -1.1689 1.4881 2.3469

Report data Creative Commons License
This HTML file Creative Commons License