GENERAL INFO

Title: 000010959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6246
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: -766.675949068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1351 0.2149 -2.1493 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1230 -48.2002 -48.1655 -10.8430 0.9741 -1.8559

JOB |

Energies

Energy Value Units
SCF Done: -766.675931614 Eh
Zero-point correction 0.106321 Eh
Thermal correction to Energy 0.114018 Eh
Thermal correction to Enthalpy 0.114962 Eh
Thermal correction to Gibbs Free Energy 0.071959 Eh
Sum of electronic and zero-point Energies -766.569610 Eh
Sum of electronic and thermal Energies -766.561914 Eh
Sum of electronic and thermal Enthalpies -766.560969 Eh
Sum of electronic and thermal Free Energies -766.603973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 0.4331 2.1203 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9859 -46.8122 -48.2609 10.3659 -1.3361 2.8023

Report data Creative Commons License
This HTML file Creative Commons License