GENERAL INFO

Title: 000116685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.132512744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3347 -1.2110 1.6795 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6087 -56.4716 -72.0152 3.7503 -2.6530 -0.3438

JOB |

Energies

Energy Value Units
SCF Done: -904.132498267 Eh
Zero-point correction 0.244209 Eh
Thermal correction to Energy 0.257771 Eh
Thermal correction to Enthalpy 0.258715 Eh
Thermal correction to Gibbs Free Energy 0.203827 Eh
Sum of electronic and zero-point Energies -903.888290 Eh
Sum of electronic and thermal Energies -903.874727 Eh
Sum of electronic and thermal Enthalpies -903.873783 Eh
Sum of electronic and thermal Free Energies -903.928672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0367 1.2345 -1.5708 5.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6448 -57.1974 -71.3510 -4.5578 2.9837 2.6581

Report data Creative Commons License
This HTML file Creative Commons License