GENERAL INFO

Title: 000146667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78664
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: -1491.87599322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 0.3758 1.8700 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5816 -161.7764 -185.6793 9.6426 2.7607 -6.7831

JOB |

Energies

Energy Value Units
SCF Done: -1491.87604156 Eh
Zero-point correction 0.446172 Eh
Thermal correction to Energy 0.478022 Eh
Thermal correction to Enthalpy 0.478966 Eh
Thermal correction to Gibbs Free Energy 0.381862 Eh
Sum of electronic and zero-point Energies -1491.429869 Eh
Sum of electronic and thermal Energies -1491.398020 Eh
Sum of electronic and thermal Enthalpies -1491.397075 Eh
Sum of electronic and thermal Free Energies -1491.494180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6308 0.7426 -1.7757 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2309 -165.9159 -181.9992 -10.2800 1.2068 10.5565

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