GENERAL INFO

Title: 000043848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 3
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: -1224.77252356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 -3.4485 -0.2462 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0953 -99.4937 -112.6069 -3.9457 0.3039 -3.7185

JOB |

Energies

Energy Value Units
SCF Done: -1224.77249124 Eh
Zero-point correction 0.213438 Eh
Thermal correction to Energy 0.229573 Eh
Thermal correction to Enthalpy 0.230518 Eh
Thermal correction to Gibbs Free Energy 0.168395 Eh
Sum of electronic and zero-point Energies -1224.559053 Eh
Sum of electronic and thermal Energies -1224.542918 Eh
Sum of electronic and thermal Enthalpies -1224.541974 Eh
Sum of electronic and thermal Free Energies -1224.604096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 3.3973 0.2362 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6940 -99.2012 -112.5873 1.8230 -0.2131 -3.7521

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