GENERAL INFO

Title: 000181191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 6
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: -1264.30396092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2770 0.0826 -5.0218 5.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6227 -158.3895 -166.8200 -2.3241 -18.6255 17.6232

JOB |

Energies

Energy Value Units
SCF Done: -1264.30390035 Eh
Zero-point correction 0.406537 Eh
Thermal correction to Energy 0.433067 Eh
Thermal correction to Enthalpy 0.434011 Eh
Thermal correction to Gibbs Free Energy 0.348752 Eh
Sum of electronic and zero-point Energies -1263.897363 Eh
Sum of electronic and thermal Energies -1263.870833 Eh
Sum of electronic and thermal Enthalpies -1263.869889 Eh
Sum of electronic and thermal Free Energies -1263.955148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 -0.1609 -5.0254 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0439 -154.6844 -170.0160 -3.6242 -13.5722 20.7129

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