GENERAL INFO

Title: 000146350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 8
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: -1453.85245505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8712 3.1980 2.3789 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0692 -175.8908 -166.0809 -3.4963 13.7587 -1.0034

JOB |

Energies

Energy Value Units
SCF Done: -1453.85244766 Eh
Zero-point correction 0.435814 Eh
Thermal correction to Energy 0.469803 Eh
Thermal correction to Enthalpy 0.470748 Eh
Thermal correction to Gibbs Free Energy 0.370127 Eh
Sum of electronic and zero-point Energies -1453.416634 Eh
Sum of electronic and thermal Energies -1453.382644 Eh
Sum of electronic and thermal Enthalpies -1453.381700 Eh
Sum of electronic and thermal Free Energies -1453.482321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8974 -0.4993 -3.9408 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6526 -168.6491 -175.1012 14.8908 3.6568 3.4209

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