GENERAL INFO

Title: 000007412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -804.503594465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8835 -0.3217 0.0002 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9236 -54.7787 -61.1802 -1.0760 -0.0010 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -804.503570177 Eh
Zero-point correction 0.098866 Eh
Thermal correction to Energy 0.106427 Eh
Thermal correction to Enthalpy 0.107372 Eh
Thermal correction to Gibbs Free Energy 0.065533 Eh
Sum of electronic and zero-point Energies -804.404704 Eh
Sum of electronic and thermal Energies -804.397143 Eh
Sum of electronic and thermal Enthalpies -804.396199 Eh
Sum of electronic and thermal Free Energies -804.438037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7800 -1.0514 0.0002 4.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6342 -55.5053 -61.1813 -2.2280 -0.0015 0.0017

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