GENERAL INFO

Title: 000012341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -692.699819796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4635 3.0236 0.2298 3.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2302 -43.8190 -43.9991 -4.5727 2.7433 0.1451

JOB |

Energies

Energy Value Units
SCF Done: -692.699818571 Eh
Zero-point correction 0.124983 Eh
Thermal correction to Energy 0.132880 Eh
Thermal correction to Enthalpy 0.133825 Eh
Thermal correction to Gibbs Free Energy 0.091425 Eh
Sum of electronic and zero-point Energies -692.574836 Eh
Sum of electronic and thermal Energies -692.566938 Eh
Sum of electronic and thermal Enthalpies -692.565994 Eh
Sum of electronic and thermal Free Energies -692.608394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7297 2.8163 -0.6443 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0968 -42.2610 -43.8494 3.4703 2.2969 0.3490

Report data Creative Commons License
This HTML file Creative Commons License