GENERAL INFO

Title: 000290543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O8
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: -1453.88173453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -0.0137 2.2703 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7238 -147.3116 -175.0829 -16.9837 -0.0606 0.1386

JOB |

Energies

Energy Value Units
SCF Done: -1453.88173369 Eh
Zero-point correction 0.442591 Eh
Thermal correction to Energy 0.473845 Eh
Thermal correction to Enthalpy 0.474790 Eh
Thermal correction to Gibbs Free Energy 0.375868 Eh
Sum of electronic and zero-point Energies -1453.439143 Eh
Sum of electronic and thermal Energies -1453.407888 Eh
Sum of electronic and thermal Enthalpies -1453.406944 Eh
Sum of electronic and thermal Free Energies -1453.505866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 0.0049 2.2704 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4931 -147.5418 -175.0319 -17.2077 0.0049 0.0016

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