GENERAL INFO

Title: 000011787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -919.862024359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2725 1.5126 0.0281 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8228 -74.9993 -81.2019 2.1559 0.0964 0.1397

JOB |

Energies

Energy Value Units
SCF Done: -919.862025687 Eh
Zero-point correction 0.138622 Eh
Thermal correction to Energy 0.148313 Eh
Thermal correction to Enthalpy 0.149257 Eh
Thermal correction to Gibbs Free Energy 0.103333 Eh
Sum of electronic and zero-point Energies -919.723403 Eh
Sum of electronic and thermal Energies -919.713713 Eh
Sum of electronic and thermal Enthalpies -919.712768 Eh
Sum of electronic and thermal Free Energies -919.758693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4497 1.2041 0.0072 2.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2670 -70.0208 -81.2046 5.4261 0.0275 -0.0145

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