GENERAL INFO

Title: 000233844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO4
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: -1339.14872002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8584 -3.7086 0.7655 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1304 -133.7739 -125.4836 15.9889 -1.4872 7.6241

JOB |

Energies

Energy Value Units
SCF Done: -1339.14866696 Eh
Zero-point correction 0.245357 Eh
Thermal correction to Energy 0.263331 Eh
Thermal correction to Enthalpy 0.264275 Eh
Thermal correction to Gibbs Free Energy 0.198122 Eh
Sum of electronic and zero-point Energies -1338.903310 Eh
Sum of electronic and thermal Energies -1338.885336 Eh
Sum of electronic and thermal Enthalpies -1338.884392 Eh
Sum of electronic and thermal Free Energies -1338.950545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8946 -3.6729 0.7589 5.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0447 -138.6661 -121.4097 -15.6888 3.4124 -3.5534

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