GENERAL INFO

Title: 000078600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 O 1
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: -1073.29828990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2133 2.3097 -0.0005 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7250 -102.6258 -102.6643 -9.0480 -0.0005 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1073.29840622 Eh
Zero-point correction 0.185176 Eh
Thermal correction to Energy 0.197322 Eh
Thermal correction to Enthalpy 0.198266 Eh
Thermal correction to Gibbs Free Energy 0.146239 Eh
Sum of electronic and zero-point Energies -1073.113230 Eh
Sum of electronic and thermal Energies -1073.101085 Eh
Sum of electronic and thermal Enthalpies -1073.100141 Eh
Sum of electronic and thermal Free Energies -1073.152167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 -2.3145 -0.0009 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1433 -100.1712 -102.6672 -12.6239 -0.0019 -0.0060

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