GENERAL INFO

Title: 000179503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1109.39303878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0047 3.5808 0.0003 6.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8467 -91.4095 -94.9093 -20.5370 -0.0024 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1109.39302194 Eh
Zero-point correction 0.173459 Eh
Thermal correction to Energy 0.187034 Eh
Thermal correction to Enthalpy 0.187978 Eh
Thermal correction to Gibbs Free Energy 0.133139 Eh
Sum of electronic and zero-point Energies -1109.219563 Eh
Sum of electronic and thermal Energies -1109.205988 Eh
Sum of electronic and thermal Enthalpies -1109.205044 Eh
Sum of electronic and thermal Free Energies -1109.259882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8017 3.8485 -0.0003 6.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5938 -93.6007 -94.9085 19.3616 -0.0014 0.0006

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