GENERAL INFO

Title: 000053376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 2
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: -1149.63620785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2375 -1.3930 -0.1045 1.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7829 -111.9661 -104.0670 -4.8077 1.3652 -2.6974

JOB |

Energies

Energy Value Units
SCF Done: -1149.63621206 Eh
Zero-point correction 0.210022 Eh
Thermal correction to Energy 0.224898 Eh
Thermal correction to Enthalpy 0.225842 Eh
Thermal correction to Gibbs Free Energy 0.165127 Eh
Sum of electronic and zero-point Energies -1149.426190 Eh
Sum of electronic and thermal Energies -1149.411314 Eh
Sum of electronic and thermal Enthalpies -1149.410370 Eh
Sum of electronic and thermal Free Energies -1149.471085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 -1.3489 0.4093 1.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6163 -109.0222 -105.6514 6.3723 -0.0261 4.0821

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