GENERAL INFO

Title: 000155070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96325
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: -1493.12264607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0159 0.1070 2.7312 4.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1414 -168.2015 -188.8526 6.6944 15.3437 -1.6097

JOB |

Energies

Energy Value Units
SCF Done: -1493.12265803 Eh
Zero-point correction 0.472746 Eh
Thermal correction to Energy 0.502588 Eh
Thermal correction to Enthalpy 0.503532 Eh
Thermal correction to Gibbs Free Energy 0.411898 Eh
Sum of electronic and zero-point Energies -1492.649912 Eh
Sum of electronic and thermal Energies -1492.620070 Eh
Sum of electronic and thermal Enthalpies -1492.619126 Eh
Sum of electronic and thermal Free Energies -1492.710760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0006 0.0185 -2.7550 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6935 -168.1250 -188.6683 -6.4017 15.7573 0.8137

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