GENERAL INFO

Title: 000070276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -843.758406786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7579 0.7260 -0.1690 4.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7186 -60.2133 -67.2613 1.6614 -0.1860 -0.5060

JOB |

Energies

Energy Value Units
SCF Done: -843.758425035 Eh
Zero-point correction 0.126137 Eh
Thermal correction to Energy 0.135246 Eh
Thermal correction to Enthalpy 0.136190 Eh
Thermal correction to Gibbs Free Energy 0.090832 Eh
Sum of electronic and zero-point Energies -843.632288 Eh
Sum of electronic and thermal Energies -843.623180 Eh
Sum of electronic and thermal Enthalpies -843.622235 Eh
Sum of electronic and thermal Free Energies -843.667593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7529 -0.7771 -0.0008 4.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1433 -60.2091 -67.2963 1.4690 -0.0090 -0.0114

Report data Creative Commons License
This HTML file Creative Commons License