GENERAL INFO

Title: 000091821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -954.793690102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8434 -0.8975 0.0744 2.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0778 -66.8309 -71.8003 -14.9292 -0.5488 0.6307

JOB |

Energies

Energy Value Units
SCF Done: -954.793726291 Eh
Zero-point correction 0.106192 Eh
Thermal correction to Energy 0.115980 Eh
Thermal correction to Enthalpy 0.116924 Eh
Thermal correction to Gibbs Free Energy 0.070006 Eh
Sum of electronic and zero-point Energies -954.687534 Eh
Sum of electronic and thermal Energies -954.677746 Eh
Sum of electronic and thermal Enthalpies -954.676802 Eh
Sum of electronic and thermal Free Energies -954.723720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8901 -0.7367 -0.0018 2.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0450 -64.7142 -71.8307 -14.1341 -0.0625 -0.0256

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