GENERAL INFO

Title: 000216252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO3
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: -1501.89931466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7557 0.5042 -2.5359 6.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0328 -163.3298 -158.0855 16.6485 -14.0309 3.8675

JOB |

Energies

Energy Value Units
SCF Done: -1501.89924259 Eh
Zero-point correction 0.456502 Eh
Thermal correction to Energy 0.481073 Eh
Thermal correction to Enthalpy 0.482017 Eh
Thermal correction to Gibbs Free Energy 0.403876 Eh
Sum of electronic and zero-point Energies -1501.442740 Eh
Sum of electronic and thermal Energies -1501.418170 Eh
Sum of electronic and thermal Enthalpies -1501.417226 Eh
Sum of electronic and thermal Free Energies -1501.495367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7823 -0.2134 2.5148 6.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7497 -161.6978 -158.0670 -14.0580 13.9691 2.7775

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