GENERAL INFO

Title: 000130616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -2301.63088331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1793 1.3680 0.1940 1.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8002 -212.8539 -211.6483 -6.2599 40.0780 6.5146

JOB |

Energies

Energy Value Units
SCF Done: -2301.63084099 Eh
Zero-point correction 0.465285 Eh
Thermal correction to Energy 0.498385 Eh
Thermal correction to Enthalpy 0.499329 Eh
Thermal correction to Gibbs Free Energy 0.392314 Eh
Sum of electronic and zero-point Energies -2301.165556 Eh
Sum of electronic and thermal Energies -2301.132456 Eh
Sum of electronic and thermal Enthalpies -2301.131512 Eh
Sum of electronic and thermal Free Energies -2301.238527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1825 1.3726 -0.1509 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6099 -211.3030 -207.1510 5.9813 41.2987 -6.1521

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