GENERAL INFO

Title: 000075824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 3 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: -2226.77682769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6429 1.8147 0.5196 5.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2940 -166.1408 -151.2920 1.9092 1.0467 -0.4428

JOB |

Energies

Energy Value Units
SCF Done: -2226.77677435 Eh
Zero-point correction 0.336902 Eh
Thermal correction to Energy 0.361575 Eh
Thermal correction to Enthalpy 0.362519 Eh
Thermal correction to Gibbs Free Energy 0.276175 Eh
Sum of electronic and zero-point Energies -2226.439873 Eh
Sum of electronic and thermal Energies -2226.415199 Eh
Sum of electronic and thermal Enthalpies -2226.414255 Eh
Sum of electronic and thermal Free Energies -2226.500599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6241 1.9311 0.0797 5.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8323 -166.0503 -151.6756 2.9748 0.9291 2.3433

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