GENERAL INFO

Title: 000100157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1490.73607331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 -3.0035 0.2488 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5596 -177.0104 -177.7901 -15.9893 -18.6959 -5.3982

JOB |

Energies

Energy Value Units
SCF Done: -1490.73609202 Eh
Zero-point correction 0.429630 Eh
Thermal correction to Energy 0.458266 Eh
Thermal correction to Enthalpy 0.459210 Eh
Thermal correction to Gibbs Free Energy 0.370387 Eh
Sum of electronic and zero-point Energies -1490.306462 Eh
Sum of electronic and thermal Energies -1490.277826 Eh
Sum of electronic and thermal Enthalpies -1490.276882 Eh
Sum of electronic and thermal Free Energies -1490.365705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 -3.0140 -0.2423 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0842 -176.6438 -178.4500 15.9311 -19.1084 5.4640

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