GENERAL INFO

Title: 000186682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 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: -1728.13999339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 0.7448 0.0665 1.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6741 -130.3799 -135.1167 -8.3308 -2.7730 -3.2968

JOB |

Energies

Energy Value Units
SCF Done: -1728.14003512 Eh
Zero-point correction 0.319217 Eh
Thermal correction to Energy 0.340783 Eh
Thermal correction to Enthalpy 0.341728 Eh
Thermal correction to Gibbs Free Energy 0.265943 Eh
Sum of electronic and zero-point Energies -1727.820819 Eh
Sum of electronic and thermal Energies -1727.799252 Eh
Sum of electronic and thermal Enthalpies -1727.798308 Eh
Sum of electronic and thermal Free Energies -1727.874093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8006 0.3365 0.5035 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8386 -137.6460 -129.3170 5.0460 4.8647 -0.1105

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