GENERAL INFO

Title: 000066392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1077.22628034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8261 -3.9997 -1.0184 4.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7343 -143.7264 -144.3372 13.1099 -10.5677 -2.6725

JOB |

Energies

Energy Value Units
SCF Done: -1077.22629478 Eh
Zero-point correction 0.420792 Eh
Thermal correction to Energy 0.443140 Eh
Thermal correction to Enthalpy 0.444084 Eh
Thermal correction to Gibbs Free Energy 0.368657 Eh
Sum of electronic and zero-point Energies -1076.805503 Eh
Sum of electronic and thermal Energies -1076.783155 Eh
Sum of electronic and thermal Enthalpies -1076.782211 Eh
Sum of electronic and thermal Free Energies -1076.857638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7822 4.0431 -0.9218 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6940 -144.2869 -144.0729 12.9196 10.9859 2.4435

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