GENERAL INFO

Title: 000181071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -2113.48616730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9553 -1.1265 0.5141 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8043 -206.4418 -183.9330 -11.1570 15.8045 4.6967

JOB |

Energies

Energy Value Units
SCF Done: -2113.48621712 Eh
Zero-point correction 0.467746 Eh
Thermal correction to Energy 0.497835 Eh
Thermal correction to Enthalpy 0.498779 Eh
Thermal correction to Gibbs Free Energy 0.398061 Eh
Sum of electronic and zero-point Energies -2113.018471 Eh
Sum of electronic and thermal Energies -2112.988382 Eh
Sum of electronic and thermal Enthalpies -2112.987438 Eh
Sum of electronic and thermal Free Energies -2113.088156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7673 -1.1738 -0.9251 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5254 -199.8836 -186.8299 5.2780 18.6490 -7.3925

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