GENERAL INFO

Title: 000148012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -882.941831212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 0.5332 -0.1319 0.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3967 -63.1095 -71.2913 -4.6522 2.1161 2.4478

JOB |

Energies

Energy Value Units
SCF Done: -882.941856357 Eh
Zero-point correction 0.153910 Eh
Thermal correction to Energy 0.164095 Eh
Thermal correction to Enthalpy 0.165040 Eh
Thermal correction to Gibbs Free Energy 0.115789 Eh
Sum of electronic and zero-point Energies -882.787946 Eh
Sum of electronic and thermal Energies -882.777761 Eh
Sum of electronic and thermal Enthalpies -882.776817 Eh
Sum of electronic and thermal Free Energies -882.826068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 -0.5158 -0.1839 0.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7716 -62.5463 -71.5756 -3.9952 -1.9298 -1.4160

Report data Creative Commons License
This HTML file Creative Commons License