GENERAL INFO

Title: 000155715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1417.07374184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7470 0.4411 -2.4750 5.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1787 -163.1333 -158.3636 5.1815 -0.5344 12.0119

JOB |

Energies

Energy Value Units
SCF Done: -1417.07374445 Eh
Zero-point correction 0.459884 Eh
Thermal correction to Energy 0.489262 Eh
Thermal correction to Enthalpy 0.490206 Eh
Thermal correction to Gibbs Free Energy 0.398529 Eh
Sum of electronic and zero-point Energies -1416.613860 Eh
Sum of electronic and thermal Energies -1416.584482 Eh
Sum of electronic and thermal Enthalpies -1416.583538 Eh
Sum of electronic and thermal Free Energies -1416.675215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8249 1.4552 1.8605 5.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2423 -162.0823 -166.6883 19.9994 -13.9204 -7.3915

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