GENERAL INFO

Title: 000237903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClO2
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: -922.460531549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8431 2.0741 -0.9933 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7988 -76.3088 -71.4922 11.1943 0.5752 -1.8972

JOB |

Energies

Energy Value Units
SCF Done: -922.460592347 Eh
Zero-point correction 0.199507 Eh
Thermal correction to Energy 0.210406 Eh
Thermal correction to Enthalpy 0.211350 Eh
Thermal correction to Gibbs Free Energy 0.160455 Eh
Sum of electronic and zero-point Energies -922.261085 Eh
Sum of electronic and thermal Energies -922.250187 Eh
Sum of electronic and thermal Enthalpies -922.249243 Eh
Sum of electronic and thermal Free Energies -922.300137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9180 1.9276 1.1998 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2544 -74.9417 -70.9382 -10.4392 0.1314 1.5313

Report data Creative Commons License
This HTML file Creative Commons License