GENERAL INFO

Title: 000040463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1956.44683071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1039 -1.6290 1.5155 3.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0158 -165.4854 -164.1541 -2.2786 0.0033 -2.9652

JOB |

Energies

Energy Value Units
SCF Done: -1956.44675710 Eh
Zero-point correction 0.352783 Eh
Thermal correction to Energy 0.378266 Eh
Thermal correction to Enthalpy 0.379210 Eh
Thermal correction to Gibbs Free Energy 0.292479 Eh
Sum of electronic and zero-point Energies -1956.093974 Eh
Sum of electronic and thermal Energies -1956.068492 Eh
Sum of electronic and thermal Enthalpies -1956.067547 Eh
Sum of electronic and thermal Free Energies -1956.154278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9872 1.6558 1.6391 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0587 -163.9415 -163.5075 -5.9543 1.5850 2.9693

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