GENERAL INFO

Title: 000016065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11073
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: -1500.68989672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7028 1.3886 -0.1297 5.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4381 -152.4631 -155.4367 5.0567 -22.9626 -2.3809

JOB |

Energies

Energy Value Units
SCF Done: -1500.68982309 Eh
Zero-point correction 0.432727 Eh
Thermal correction to Energy 0.457045 Eh
Thermal correction to Enthalpy 0.457989 Eh
Thermal correction to Gibbs Free Energy 0.380476 Eh
Sum of electronic and zero-point Energies -1500.257096 Eh
Sum of electronic and thermal Energies -1500.232778 Eh
Sum of electronic and thermal Enthalpies -1500.231834 Eh
Sum of electronic and thermal Free Energies -1500.309347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7678 -1.0937 0.0692 5.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1620 -151.5411 -155.6403 -2.4508 22.5253 -3.4391

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