GENERAL INFO

Title: 000079625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 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: -828.654400048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8713 -2.0953 -0.7406 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7408 -69.7647 -69.2615 -7.2046 -1.4159 -1.5032

JOB |

Energies

Energy Value Units
SCF Done: -828.654346201 Eh
Zero-point correction 0.230328 Eh
Thermal correction to Energy 0.241075 Eh
Thermal correction to Enthalpy 0.242019 Eh
Thermal correction to Gibbs Free Energy 0.192616 Eh
Sum of electronic and zero-point Energies -828.424018 Eh
Sum of electronic and thermal Energies -828.413271 Eh
Sum of electronic and thermal Enthalpies -828.412327 Eh
Sum of electronic and thermal Free Energies -828.461730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1885 1.8979 0.2260 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2174 -68.0526 -68.5610 5.2621 -0.1554 -1.3532

Report data Creative Commons License
This HTML file Creative Commons License