GENERAL INFO

Title: 000006318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 2
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: -879.657319289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3106 1.3526 0.0002 1.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6137 -59.9002 -66.4269 -6.7974 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -879.657320622 Eh
Zero-point correction 0.102812 Eh
Thermal correction to Energy 0.111373 Eh
Thermal correction to Enthalpy 0.112317 Eh
Thermal correction to Gibbs Free Energy 0.068368 Eh
Sum of electronic and zero-point Energies -879.554508 Eh
Sum of electronic and thermal Energies -879.545948 Eh
Sum of electronic and thermal Enthalpies -879.545004 Eh
Sum of electronic and thermal Free Energies -879.588953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3291 -1.3482 0.0002 1.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1741 -60.1516 -66.4269 -7.3816 0.0001 -0.0011

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