GENERAL INFO

Title: 000077580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58671
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: -994.037577389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9565 -4.8332 0.0270 4.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0183 -71.5983 -77.7251 5.2708 0.4708 0.2024

JOB |

Energies

Energy Value Units
SCF Done: -994.037567486 Eh
Zero-point correction 0.133614 Eh
Thermal correction to Energy 0.145239 Eh
Thermal correction to Enthalpy 0.146183 Eh
Thermal correction to Gibbs Free Energy 0.095094 Eh
Sum of electronic and zero-point Energies -993.903953 Eh
Sum of electronic and thermal Energies -993.892329 Eh
Sum of electronic and thermal Enthalpies -993.891385 Eh
Sum of electronic and thermal Free Energies -993.942474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4522 4.7079 0.0075 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4354 -69.1151 -77.7470 4.2089 -0.0538 -0.0466

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