GENERAL INFO

Title: 000146668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 7
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: -1417.94065612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7074 0.2891 -0.5342 0.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3612 -164.8815 -175.5529 -7.2619 3.5107 6.9800

JOB |

Energies

Energy Value Units
SCF Done: -1417.94062476 Eh
Zero-point correction 0.466285 Eh
Thermal correction to Energy 0.497305 Eh
Thermal correction to Enthalpy 0.498249 Eh
Thermal correction to Gibbs Free Energy 0.401624 Eh
Sum of electronic and zero-point Energies -1417.474340 Eh
Sum of electronic and thermal Energies -1417.443320 Eh
Sum of electronic and thermal Enthalpies -1417.442376 Eh
Sum of electronic and thermal Free Energies -1417.539001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7212 -0.3745 0.4549 0.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3921 -167.4758 -172.8113 7.9591 -2.9045 8.0633

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