GENERAL INFO

Title: 000073118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1491.84553571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 0.8766 0.5428 1.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5708 -170.1153 -180.9088 1.0283 -5.0661 2.1606

JOB |

Energies

Energy Value Units
SCF Done: -1491.84542346 Eh
Zero-point correction 0.450154 Eh
Thermal correction to Energy 0.480627 Eh
Thermal correction to Enthalpy 0.481571 Eh
Thermal correction to Gibbs Free Energy 0.384258 Eh
Sum of electronic and zero-point Energies -1491.395270 Eh
Sum of electronic and thermal Energies -1491.364797 Eh
Sum of electronic and thermal Enthalpies -1491.363853 Eh
Sum of electronic and thermal Free Energies -1491.461165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3226 -0.9240 -0.4357 1.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9909 -169.6833 -181.7968 -0.0015 0.4163 1.2215

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