GENERAL INFO

Title: 000187525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -2034.03178727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9519 -3.5212 -4.2001 5.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5319 -186.1165 -170.6317 4.5124 -4.0437 4.0660

JOB |

Energies

Energy Value Units
SCF Done: -2034.03188095 Eh
Zero-point correction 0.402216 Eh
Thermal correction to Energy 0.430300 Eh
Thermal correction to Enthalpy 0.431244 Eh
Thermal correction to Gibbs Free Energy 0.342838 Eh
Sum of electronic and zero-point Energies -2033.629665 Eh
Sum of electronic and thermal Energies -2033.601581 Eh
Sum of electronic and thermal Enthalpies -2033.600637 Eh
Sum of electronic and thermal Free Energies -2033.689043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 -4.0150 3.8012 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6259 -185.1162 -172.5881 -4.1346 -4.9642 -5.9415

Report data Creative Commons License
This HTML file Creative Commons License