GENERAL INFO

Title: 000128563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1493.15841053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0413 -1.6594 -2.2931 5.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4813 -195.7138 -172.3345 -17.0325 9.5161 -9.8030

JOB |

Energies

Energy Value Units
SCF Done: -1493.15846683 Eh
Zero-point correction 0.472989 Eh
Thermal correction to Energy 0.503584 Eh
Thermal correction to Enthalpy 0.504528 Eh
Thermal correction to Gibbs Free Energy 0.409845 Eh
Sum of electronic and zero-point Energies -1492.685478 Eh
Sum of electronic and thermal Energies -1492.654883 Eh
Sum of electronic and thermal Enthalpies -1492.653938 Eh
Sum of electronic and thermal Free Energies -1492.748622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9995 1.5409 2.4613 5.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5403 -194.6304 -173.7345 17.8760 -7.8676 -11.5862

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