GENERAL INFO

Title: 000223478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.62569979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 0.0948 -0.5878 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4792 -108.9027 -103.7890 7.9243 7.3020 -5.5281

JOB |

Energies

Energy Value Units
SCF Done: -1149.62570659 Eh
Zero-point correction 0.208869 Eh
Thermal correction to Energy 0.223883 Eh
Thermal correction to Enthalpy 0.224827 Eh
Thermal correction to Gibbs Free Energy 0.164875 Eh
Sum of electronic and zero-point Energies -1149.416837 Eh
Sum of electronic and thermal Energies -1149.401824 Eh
Sum of electronic and thermal Enthalpies -1149.400879 Eh
Sum of electronic and thermal Free Energies -1149.460832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 0.4993 0.3526 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8490 -106.4823 -103.6994 -11.9964 4.0674 5.3304

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