GENERAL INFO

Title: 000250461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClO2
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: -994.994109279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 -4.0392 -0.2335 4.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5339 -75.3169 -83.6965 12.4012 1.1427 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -994.994125441 Eh
Zero-point correction 0.141639 Eh
Thermal correction to Energy 0.152467 Eh
Thermal correction to Enthalpy 0.153411 Eh
Thermal correction to Gibbs Free Energy 0.103632 Eh
Sum of electronic and zero-point Energies -994.852487 Eh
Sum of electronic and thermal Energies -994.841658 Eh
Sum of electronic and thermal Enthalpies -994.840714 Eh
Sum of electronic and thermal Free Energies -994.890493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 4.0461 0.0051 4.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0931 -75.4809 -83.6113 -14.4843 -0.0122 -0.0092

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