GENERAL INFO

Title: 000017013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 O 2
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: -1425.46407948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3611 -1.0109 -2.7592 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8360 -145.3170 -145.6585 -5.8988 13.6979 -0.1025

JOB |

Energies

Energy Value Units
SCF Done: -1425.46414983 Eh
Zero-point correction 0.430522 Eh
Thermal correction to Energy 0.453411 Eh
Thermal correction to Enthalpy 0.454355 Eh
Thermal correction to Gibbs Free Energy 0.378841 Eh
Sum of electronic and zero-point Energies -1425.033627 Eh
Sum of electronic and thermal Energies -1425.010739 Eh
Sum of electronic and thermal Enthalpies -1425.009795 Eh
Sum of electronic and thermal Free Energies -1425.085309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2337 -0.8617 2.9118 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5180 -145.5317 -146.9684 7.2696 17.5268 -0.5634

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