GENERAL INFO

Title: 000094934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 1 O 2
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: -807.069915560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9054 -1.8530 0.9365 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4543 -55.8626 -56.0342 12.8022 0.4732 0.3295

JOB |

Energies

Energy Value Units
SCF Done: -807.069869895 Eh
Zero-point correction 0.156663 Eh
Thermal correction to Energy 0.167240 Eh
Thermal correction to Enthalpy 0.168184 Eh
Thermal correction to Gibbs Free Energy 0.117993 Eh
Sum of electronic and zero-point Energies -806.913207 Eh
Sum of electronic and thermal Energies -806.902630 Eh
Sum of electronic and thermal Enthalpies -806.901686 Eh
Sum of electronic and thermal Free Energies -806.951877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0408 1.9030 0.6527 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0100 -53.9313 -56.0254 11.8027 -2.3951 0.0778

Report data Creative Commons License
This HTML file Creative Commons License