GENERAL INFO

Title: 000194706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -2421.83953160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4938 -2.2722 -1.3460 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4197 -180.1400 -180.0571 6.0365 13.0702 0.3597

JOB |

Energies

Energy Value Units
SCF Done: -2421.83948382 Eh
Zero-point correction 0.460916 Eh
Thermal correction to Energy 0.488003 Eh
Thermal correction to Enthalpy 0.488947 Eh
Thermal correction to Gibbs Free Energy 0.402685 Eh
Sum of electronic and zero-point Energies -2421.378567 Eh
Sum of electronic and thermal Energies -2421.351481 Eh
Sum of electronic and thermal Enthalpies -2421.350537 Eh
Sum of electronic and thermal Free Energies -2421.436799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3485 -2.4887 1.2173 3.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0712 -180.4975 -180.0298 -12.5628 13.3360 0.3012

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