GENERAL INFO

Title: 000005204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 6
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: -1222.65798326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0015 2.1439 2.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2410 -156.0548 -143.9144 9.3468 0.0034 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1222.65798105 Eh
Zero-point correction 0.339802 Eh
Thermal correction to Energy 0.361316 Eh
Thermal correction to Enthalpy 0.362260 Eh
Thermal correction to Gibbs Free Energy 0.285038 Eh
Sum of electronic and zero-point Energies -1222.318179 Eh
Sum of electronic and thermal Energies -1222.296665 Eh
Sum of electronic and thermal Enthalpies -1222.295721 Eh
Sum of electronic and thermal Free Energies -1222.372943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0038 2.1439 2.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2661 -156.0294 -144.0857 9.3749 0.0268 -0.0339

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