GENERAL INFO

Title: 000296788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO2
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: -1226.87025799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6223 -1.3226 -3.7260 6.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5246 -112.8623 -113.7536 -7.0223 4.2983 -5.8704

JOB |

Energies

Energy Value Units
SCF Done: -1226.87024769 Eh
Zero-point correction 0.242699 Eh
Thermal correction to Energy 0.259305 Eh
Thermal correction to Enthalpy 0.260249 Eh
Thermal correction to Gibbs Free Energy 0.195225 Eh
Sum of electronic and zero-point Energies -1226.627549 Eh
Sum of electronic and thermal Energies -1226.610943 Eh
Sum of electronic and thermal Enthalpies -1226.609998 Eh
Sum of electronic and thermal Free Energies -1226.675023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2110 -0.6627 -4.3397 6.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1718 -107.6977 -118.4012 -6.8654 -1.9368 3.5444

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