GENERAL INFO

Title: 000007917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -766.675871666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1109 -0.3399 -0.4168 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1567 -51.6571 -47.9638 1.4328 -1.2754 2.1014

JOB |

Energies

Energy Value Units
SCF Done: -766.675861902 Eh
Zero-point correction 0.105837 Eh
Thermal correction to Energy 0.114266 Eh
Thermal correction to Enthalpy 0.115211 Eh
Thermal correction to Gibbs Free Energy 0.072083 Eh
Sum of electronic and zero-point Energies -766.570025 Eh
Sum of electronic and thermal Energies -766.561596 Eh
Sum of electronic and thermal Enthalpies -766.560651 Eh
Sum of electronic and thermal Free Energies -766.603779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1106 -0.5149 0.1650 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0602 -51.8982 -48.2245 -1.2176 0.9403 2.5921

Report data Creative Commons License
This HTML file Creative Commons License