GENERAL INFO

Title: 000226017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O6
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: -1344.02950146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0899 0.0730 0.3025 2.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5734 -172.4504 -171.7053 -20.7617 -15.9742 -9.6675

JOB |

Energies

Energy Value Units
SCF Done: -1344.02923970 Eh
Zero-point correction 0.487376 Eh
Thermal correction to Energy 0.515367 Eh
Thermal correction to Enthalpy 0.516311 Eh
Thermal correction to Gibbs Free Energy 0.429480 Eh
Sum of electronic and zero-point Energies -1343.541864 Eh
Sum of electronic and thermal Energies -1343.513873 Eh
Sum of electronic and thermal Enthalpies -1343.512928 Eh
Sum of electronic and thermal Free Energies -1343.599760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0938 -0.0490 -0.2762 2.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5685 -169.5337 -174.9193 17.8332 19.3557 -9.5449

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