GENERAL INFO

Title: 000108207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.49141756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 -1.4731 -1.1702 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9306 -146.0081 -150.6990 13.5899 -0.6191 -0.3185

JOB |

Energies

Energy Value Units
SCF Done: -1116.49141856 Eh
Zero-point correction 0.444744 Eh
Thermal correction to Energy 0.470318 Eh
Thermal correction to Enthalpy 0.471263 Eh
Thermal correction to Gibbs Free Energy 0.388759 Eh
Sum of electronic and zero-point Energies -1116.046674 Eh
Sum of electronic and thermal Energies -1116.021100 Eh
Sum of electronic and thermal Enthalpies -1116.020156 Eh
Sum of electronic and thermal Free Energies -1116.102660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9837 1.5292 1.0792 2.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0777 -146.0696 -150.6621 -13.6917 1.0544 -0.3429

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