GENERAL INFO

Title: 000193990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 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: -1500.68754088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3943 0.0032 3.2056 7.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4302 -160.1256 -159.1307 -13.6947 17.0787 2.4646

JOB |

Energies

Energy Value Units
SCF Done: -1500.68742031 Eh
Zero-point correction 0.433560 Eh
Thermal correction to Energy 0.457659 Eh
Thermal correction to Enthalpy 0.458604 Eh
Thermal correction to Gibbs Free Energy 0.381597 Eh
Sum of electronic and zero-point Energies -1500.253860 Eh
Sum of electronic and thermal Energies -1500.229761 Eh
Sum of electronic and thermal Enthalpies -1500.228817 Eh
Sum of electronic and thermal Free Energies -1500.305823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3915 0.4096 3.1834 7.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5041 -158.6771 -159.1064 -10.3284 17.0200 0.8200

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