GENERAL INFO

Title: 000182895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113708
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: -1116.45657788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3439 -1.5399 0.8472 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7690 -143.1794 -154.1566 -16.9299 7.4052 8.8255

JOB |

Energies

Energy Value Units
SCF Done: -1116.45660999 Eh
Zero-point correction 0.440344 Eh
Thermal correction to Energy 0.468353 Eh
Thermal correction to Enthalpy 0.469297 Eh
Thermal correction to Gibbs Free Energy 0.378654 Eh
Sum of electronic and zero-point Energies -1116.016266 Eh
Sum of electronic and thermal Energies -1115.988257 Eh
Sum of electronic and thermal Enthalpies -1115.987313 Eh
Sum of electronic and thermal Free Energies -1116.077956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6465 1.8728 0.9855 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9126 -132.8155 -153.4656 -10.4720 -10.1433 -4.1300

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