GENERAL INFO

Title: 000178730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -691.520221519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1479 1.9044 0.9968 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5066 -44.6324 -42.0257 0.8651 3.6566 1.7832

JOB |

Energies

Energy Value Units
SCF Done: -691.520210775 Eh
Zero-point correction 0.105551 Eh
Thermal correction to Energy 0.111524 Eh
Thermal correction to Enthalpy 0.112468 Eh
Thermal correction to Gibbs Free Energy 0.075138 Eh
Sum of electronic and zero-point Energies -691.414660 Eh
Sum of electronic and thermal Energies -691.408687 Eh
Sum of electronic and thermal Enthalpies -691.407743 Eh
Sum of electronic and thermal Free Energies -691.445073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3247 1.8099 0.4449 3.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0099 -44.7569 -40.5900 -0.0693 2.6043 1.9538

Report data Creative Commons License
This HTML file Creative Commons License