GENERAL INFO

Title: 000222636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28Cl2O3
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: -1961.24414427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3553 -1.0654 -3.0202 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2819 -174.6570 -168.4178 -4.1169 2.5924 -12.0940

JOB |

Energies

Energy Value Units
SCF Done: -1961.24399985 Eh
Zero-point correction 0.444890 Eh
Thermal correction to Energy 0.471036 Eh
Thermal correction to Enthalpy 0.471980 Eh
Thermal correction to Gibbs Free Energy 0.384412 Eh
Sum of electronic and zero-point Energies -1960.799110 Eh
Sum of electronic and thermal Energies -1960.772964 Eh
Sum of electronic and thermal Enthalpies -1960.772020 Eh
Sum of electronic and thermal Free Energies -1960.859588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0959 1.2482 -3.0558 3.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0411 -173.3918 -168.1204 -5.0279 -0.1494 12.2128

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