GENERAL INFO

Title: 000159588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 O 6
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: -1686.80740908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5087 3.5787 -1.6247 4.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9621 -161.8064 -170.5808 1.1350 10.1340 3.1552

JOB |

Energies

Energy Value Units
SCF Done: -1686.80731287 Eh
Zero-point correction 0.416384 Eh
Thermal correction to Energy 0.442101 Eh
Thermal correction to Enthalpy 0.443045 Eh
Thermal correction to Gibbs Free Energy 0.363569 Eh
Sum of electronic and zero-point Energies -1686.390929 Eh
Sum of electronic and thermal Energies -1686.365212 Eh
Sum of electronic and thermal Enthalpies -1686.364268 Eh
Sum of electronic and thermal Free Energies -1686.443744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4822 -3.6707 -1.4305 4.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8335 -161.3388 -171.1651 2.9424 -11.8185 -3.1027

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