GENERAL INFO

Title: 000144172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1302.37377285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 3.7563 -0.0012 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8146 -160.0774 -164.9151 0.0123 17.7355 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1302.37377163 Eh
Zero-point correction 0.412703 Eh
Thermal correction to Energy 0.440370 Eh
Thermal correction to Enthalpy 0.441314 Eh
Thermal correction to Gibbs Free Energy 0.355064 Eh
Sum of electronic and zero-point Energies -1301.961069 Eh
Sum of electronic and thermal Energies -1301.933402 Eh
Sum of electronic and thermal Enthalpies -1301.932457 Eh
Sum of electronic and thermal Free Energies -1302.018707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.7563 -0.0002 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0051 -159.9916 -164.7246 -0.0045 17.9062 0.0030

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