GENERAL INFO

Title: 000140873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.923273077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6788 -3.3217 -0.1292 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6071 -63.6267 -69.0601 7.8491 0.2654 0.1246

JOB |

Energies

Energy Value Units
SCF Done: -844.923244351 Eh
Zero-point correction 0.147588 Eh
Thermal correction to Energy 0.157809 Eh
Thermal correction to Enthalpy 0.158753 Eh
Thermal correction to Gibbs Free Energy 0.111221 Eh
Sum of electronic and zero-point Energies -844.775657 Eh
Sum of electronic and thermal Energies -844.765435 Eh
Sum of electronic and thermal Enthalpies -844.764491 Eh
Sum of electronic and thermal Free Energies -844.812023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0357 -3.2306 0.0060 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0581 -60.4336 -69.0614 7.7779 -0.0011 0.0015

Report data Creative Commons License
This HTML file Creative Commons License