GENERAL INFO

Title: 000160284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 7
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: -1416.74795576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 -4.4171 -3.0664 5.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3676 -196.7177 -171.9097 13.8614 7.4492 -9.8785

JOB |

Energies

Energy Value Units
SCF Done: -1416.74790637 Eh
Zero-point correction 0.445007 Eh
Thermal correction to Energy 0.475185 Eh
Thermal correction to Enthalpy 0.476129 Eh
Thermal correction to Gibbs Free Energy 0.383584 Eh
Sum of electronic and zero-point Energies -1416.302899 Eh
Sum of electronic and thermal Energies -1416.272721 Eh
Sum of electronic and thermal Enthalpies -1416.271777 Eh
Sum of electronic and thermal Free Energies -1416.364323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 -4.3000 3.2398 5.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0827 -195.6221 -173.2821 -13.4598 7.1829 11.1419

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