GENERAL INFO

Title: 000182278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1263.09235354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 -1.1019 -2.8787 3.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3250 -152.6135 -162.7076 -2.7564 2.4991 1.3301

JOB |

Energies

Energy Value Units
SCF Done: -1263.09242246 Eh
Zero-point correction 0.388295 Eh
Thermal correction to Energy 0.411813 Eh
Thermal correction to Enthalpy 0.412757 Eh
Thermal correction to Gibbs Free Energy 0.332492 Eh
Sum of electronic and zero-point Energies -1262.704128 Eh
Sum of electronic and thermal Energies -1262.680610 Eh
Sum of electronic and thermal Enthalpies -1262.679666 Eh
Sum of electronic and thermal Free Energies -1262.759930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5481 2.0057 2.3505 3.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6667 -152.7551 -162.1702 2.1791 -3.7098 -2.2022

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