GENERAL INFO

Title: 000097720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 3
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: -994.036863492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7042 -1.1922 2.4287 2.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1298 -74.7585 -77.5265 5.3890 3.1428 1.7088

JOB |

Energies

Energy Value Units
SCF Done: -994.036838418 Eh
Zero-point correction 0.133834 Eh
Thermal correction to Energy 0.145054 Eh
Thermal correction to Enthalpy 0.145998 Eh
Thermal correction to Gibbs Free Energy 0.094996 Eh
Sum of electronic and zero-point Energies -993.903004 Eh
Sum of electronic and thermal Energies -993.891785 Eh
Sum of electronic and thermal Enthalpies -993.890841 Eh
Sum of electronic and thermal Free Energies -993.941842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 -0.4628 -2.6492 2.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7740 -73.1793 -78.0397 -6.4934 1.6002 -0.0613

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