GENERAL INFO

Title: 000158055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 O 8
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: -1913.26362544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1131 -0.0340 5.5341 9.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1818 -193.6645 -199.8181 21.7614 -3.6846 -13.1710

JOB |

Energies

Energy Value Units
SCF Done: -1913.26362558 Eh
Zero-point correction 0.435631 Eh
Thermal correction to Energy 0.465745 Eh
Thermal correction to Enthalpy 0.466690 Eh
Thermal correction to Gibbs Free Energy 0.372455 Eh
Sum of electronic and zero-point Energies -1912.827995 Eh
Sum of electronic and thermal Energies -1912.797880 Eh
Sum of electronic and thermal Enthalpies -1912.796936 Eh
Sum of electronic and thermal Free Energies -1912.891171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0332 0.8380 5.5877 9.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6804 -192.6217 -198.6389 19.6108 -3.1869 -14.4702

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