GENERAL INFO

Title: 000134073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1301.18092167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4681 -1.9222 -0.9756 2.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7135 -169.1612 -160.6614 4.8873 -17.4341 -3.0726

JOB |

Energies

Energy Value Units
SCF Done: -1301.18098545 Eh
Zero-point correction 0.386665 Eh
Thermal correction to Energy 0.414179 Eh
Thermal correction to Enthalpy 0.415123 Eh
Thermal correction to Gibbs Free Energy 0.327770 Eh
Sum of electronic and zero-point Energies -1300.794320 Eh
Sum of electronic and thermal Energies -1300.766806 Eh
Sum of electronic and thermal Enthalpies -1300.765862 Eh
Sum of electronic and thermal Free Energies -1300.853216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0524 1.2816 0.9750 2.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6412 -167.9316 -162.3417 8.4103 16.1961 3.7456

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