GENERAL INFO

Title: 000155613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95943
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: -843.691662739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7357 0.4174 -1.5945 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0416 -60.2273 -66.5465 -9.7734 2.8045 4.0378

JOB |

Energies

Energy Value Units
SCF Done: -843.691630118 Eh
Zero-point correction 0.125844 Eh
Thermal correction to Energy 0.134582 Eh
Thermal correction to Enthalpy 0.135526 Eh
Thermal correction to Gibbs Free Energy 0.091021 Eh
Sum of electronic and zero-point Energies -843.565786 Eh
Sum of electronic and thermal Energies -843.557048 Eh
Sum of electronic and thermal Enthalpies -843.556104 Eh
Sum of electronic and thermal Free Energies -843.600609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7363 0.0012 1.6482 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6936 -56.2410 -67.8605 6.1789 -6.6403 0.7379

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