GENERAL INFO

Title: 000293219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO3
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: -1148.58867913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 -0.3150 0.0604 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7213 -98.9522 -100.9643 9.3469 0.0590 -0.5086

JOB |

Energies

Energy Value Units
SCF Done: -1148.58868083 Eh
Zero-point correction 0.197667 Eh
Thermal correction to Energy 0.213885 Eh
Thermal correction to Enthalpy 0.214829 Eh
Thermal correction to Gibbs Free Energy 0.153021 Eh
Sum of electronic and zero-point Energies -1148.391014 Eh
Sum of electronic and thermal Energies -1148.374796 Eh
Sum of electronic and thermal Enthalpies -1148.373852 Eh
Sum of electronic and thermal Free Energies -1148.435660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0451 0.4757 -0.0028 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2968 -96.0032 -100.9314 9.6494 0.0253 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License