GENERAL INFO

Title: 000195431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118633
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: -1303.60121059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6993 1.4603 2.0797 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6776 -170.9832 -162.6958 7.1577 11.8451 -6.3069

JOB |

Energies

Energy Value Units
SCF Done: -1303.60113421 Eh
Zero-point correction 0.438238 Eh
Thermal correction to Energy 0.463110 Eh
Thermal correction to Enthalpy 0.464055 Eh
Thermal correction to Gibbs Free Energy 0.385649 Eh
Sum of electronic and zero-point Energies -1303.162896 Eh
Sum of electronic and thermal Energies -1303.138024 Eh
Sum of electronic and thermal Enthalpies -1303.137080 Eh
Sum of electronic and thermal Free Energies -1303.215486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6171 1.0245 2.4180 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8803 -168.7705 -166.0809 6.4000 13.3917 -5.6950

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