GENERAL INFO

Title: 000015999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 3 O 4
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: -2262.65175857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9554 -0.3522 -0.1112 4.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2139 -164.6235 -150.1318 -5.3959 1.0140 1.1757

JOB |

Energies

Energy Value Units
SCF Done: -2262.65175139 Eh
Zero-point correction 0.313116 Eh
Thermal correction to Energy 0.337540 Eh
Thermal correction to Enthalpy 0.338484 Eh
Thermal correction to Gibbs Free Energy 0.253229 Eh
Sum of electronic and zero-point Energies -2262.338635 Eh
Sum of electronic and thermal Energies -2262.314212 Eh
Sum of electronic and thermal Enthalpies -2262.313267 Eh
Sum of electronic and thermal Free Energies -2262.398522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9464 0.4449 0.1662 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3507 -164.9646 -150.0563 5.2625 -1.0810 0.7405

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