GENERAL INFO

Title: 000019862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 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: -1803.28236725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5475 1.3251 3.6537 6.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9251 -136.7904 -142.0271 -3.3108 4.2516 -5.0741

JOB |

Energies

Energy Value Units
SCF Done: -1803.28236785 Eh
Zero-point correction 0.322314 Eh
Thermal correction to Energy 0.345227 Eh
Thermal correction to Enthalpy 0.346171 Eh
Thermal correction to Gibbs Free Energy 0.266069 Eh
Sum of electronic and zero-point Energies -1802.960054 Eh
Sum of electronic and thermal Energies -1802.937141 Eh
Sum of electronic and thermal Enthalpies -1802.936197 Eh
Sum of electronic and thermal Free Energies -1803.016298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5829 1.6192 -3.4763 6.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4804 -137.3039 -141.8818 2.7765 5.7059 4.9365

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