GENERAL INFO

Title: 000265842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7ClO2
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: -1147.22976987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 -6.9571 0.0038 7.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7430 -109.5932 -106.0634 -4.5119 0.0012 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -1147.22976580 Eh
Zero-point correction 0.166528 Eh
Thermal correction to Energy 0.179351 Eh
Thermal correction to Enthalpy 0.180295 Eh
Thermal correction to Gibbs Free Energy 0.126138 Eh
Sum of electronic and zero-point Energies -1147.063238 Eh
Sum of electronic and thermal Energies -1147.050415 Eh
Sum of electronic and thermal Enthalpies -1147.049471 Eh
Sum of electronic and thermal Free Energies -1147.103628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 -7.0113 0.0038 7.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7956 -109.3586 -106.0633 -7.5921 0.0033 0.0135

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