GENERAL INFO

Title: 000239877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClO4
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: -1264.22706687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1048 3.3432 -1.7449 3.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2700 -113.8477 -113.4584 4.9275 -7.6919 5.0880

JOB |

Energies

Energy Value Units
SCF Done: -1264.22702051 Eh
Zero-point correction 0.252625 Eh
Thermal correction to Energy 0.271692 Eh
Thermal correction to Enthalpy 0.272636 Eh
Thermal correction to Gibbs Free Energy 0.202407 Eh
Sum of electronic and zero-point Energies -1263.974396 Eh
Sum of electronic and thermal Energies -1263.955329 Eh
Sum of electronic and thermal Enthalpies -1263.954384 Eh
Sum of electronic and thermal Free Energies -1264.024614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5540 -3.1383 1.7829 3.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5093 -117.6529 -110.1478 -7.6927 4.1621 4.8744

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