GENERAL INFO

Title: 000127591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1958.85053843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9098 -2.1961 -1.6310 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5836 -161.0469 -168.0507 -3.5151 -5.4944 8.3355

JOB |

Energies

Energy Value Units
SCF Done: -1958.85049780 Eh
Zero-point correction 0.393730 Eh
Thermal correction to Energy 0.422365 Eh
Thermal correction to Enthalpy 0.423309 Eh
Thermal correction to Gibbs Free Energy 0.331421 Eh
Sum of electronic and zero-point Energies -1958.456768 Eh
Sum of electronic and thermal Energies -1958.428133 Eh
Sum of electronic and thermal Enthalpies -1958.427189 Eh
Sum of electronic and thermal Free Energies -1958.519077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9053 2.7254 0.2853 5.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5962 -156.4259 -172.9331 -5.6857 2.8448 2.8416

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