GENERAL INFO

Title: 000062037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44570
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: -1803.28711347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4244 2.1225 2.1069 7.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0415 -136.9644 -139.7381 -5.7851 3.1054 4.8052

JOB |

Energies

Energy Value Units
SCF Done: -1803.28706149 Eh
Zero-point correction 0.322635 Eh
Thermal correction to Energy 0.346354 Eh
Thermal correction to Enthalpy 0.347298 Eh
Thermal correction to Gibbs Free Energy 0.263990 Eh
Sum of electronic and zero-point Energies -1802.964427 Eh
Sum of electronic and thermal Energies -1802.940708 Eh
Sum of electronic and thermal Enthalpies -1802.939763 Eh
Sum of electronic and thermal Free Energies -1803.023072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2149 -4.2788 -2.1693 7.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2690 -129.9967 -141.7698 6.5472 -5.3800 3.4578

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