GENERAL INFO

Title: 000133457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.04740380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1369 0.8703 -0.5831 3.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2305 -155.0815 -160.5303 8.0281 8.3252 -2.3596

JOB |

Energies

Energy Value Units
SCF Done: -1120.04739948 Eh
Zero-point correction 0.515528 Eh
Thermal correction to Energy 0.540664 Eh
Thermal correction to Enthalpy 0.541608 Eh
Thermal correction to Gibbs Free Energy 0.462729 Eh
Sum of electronic and zero-point Energies -1119.531872 Eh
Sum of electronic and thermal Energies -1119.506736 Eh
Sum of electronic and thermal Enthalpies -1119.505791 Eh
Sum of electronic and thermal Free Energies -1119.584671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1303 0.9450 0.4891 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1637 -154.7936 -160.9807 -7.1180 8.9662 1.8921

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