GENERAL INFO

Title: 000185568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.295897182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8599 0.7968 0.0002 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1244 -36.9726 -42.7782 -0.1779 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -690.295901556 Eh
Zero-point correction 0.078606 Eh
Thermal correction to Energy 0.085637 Eh
Thermal correction to Enthalpy 0.086582 Eh
Thermal correction to Gibbs Free Energy 0.046195 Eh
Sum of electronic and zero-point Energies -690.217296 Eh
Sum of electronic and thermal Energies -690.210264 Eh
Sum of electronic and thermal Enthalpies -690.209320 Eh
Sum of electronic and thermal Free Energies -690.249706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8702 -0.7724 0.0002 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8702 -36.9223 -42.7782 -0.2535 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License