GENERAL INFO

Title: 000234761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2O2
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: -1884.95842955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0006 0.4976 0.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4215 -160.9622 -166.7011 -10.0739 -0.0155 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -1884.95839233 Eh
Zero-point correction 0.414800 Eh
Thermal correction to Energy 0.441795 Eh
Thermal correction to Enthalpy 0.442739 Eh
Thermal correction to Gibbs Free Energy 0.356730 Eh
Sum of electronic and zero-point Energies -1884.543592 Eh
Sum of electronic and thermal Energies -1884.516597 Eh
Sum of electronic and thermal Enthalpies -1884.515653 Eh
Sum of electronic and thermal Free Energies -1884.601662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -0.4980 0.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2288 -159.1497 -166.7772 10.6643 -0.0008 -0.0012

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