GENERAL INFO

Title: 000020225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1303.64706598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3506 0.3370 -1.0675 4.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8434 -153.5329 -172.0700 13.5365 -8.1830 -7.0188

JOB |

Energies

Energy Value Units
SCF Done: -1303.64701685 Eh
Zero-point correction 0.436579 Eh
Thermal correction to Energy 0.464130 Eh
Thermal correction to Enthalpy 0.465074 Eh
Thermal correction to Gibbs Free Energy 0.376614 Eh
Sum of electronic and zero-point Energies -1303.210438 Eh
Sum of electronic and thermal Energies -1303.182887 Eh
Sum of electronic and thermal Enthalpies -1303.181943 Eh
Sum of electronic and thermal Free Energies -1303.270403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3235 0.7212 0.9832 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1289 -150.8637 -172.9793 -11.4034 -7.3238 6.3454

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