GENERAL INFO

Title: 000252930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO2
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: -845.152335227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2563 1.3801 2.8163 4.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3889 -62.5747 -59.6558 -1.0197 6.0654 -0.8470

JOB |

Energies

Energy Value Units
SCF Done: -845.152330204 Eh
Zero-point correction 0.164621 Eh
Thermal correction to Energy 0.174091 Eh
Thermal correction to Enthalpy 0.175035 Eh
Thermal correction to Gibbs Free Energy 0.129478 Eh
Sum of electronic and zero-point Energies -844.987709 Eh
Sum of electronic and thermal Energies -844.978239 Eh
Sum of electronic and thermal Enthalpies -844.977295 Eh
Sum of electronic and thermal Free Energies -845.022852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6573 1.1999 2.3708 4.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0582 -62.5760 -58.0631 -0.8485 4.9316 0.5387

Report data Creative Commons License
This HTML file Creative Commons License