GENERAL INFO

Title: 000184458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1340.63576083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3676 -2.8196 0.6243 5.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0741 -161.8977 -151.7290 -5.5372 32.4199 -3.5722

JOB |

Energies

Energy Value Units
SCF Done: -1340.63560599 Eh
Zero-point correction 0.432858 Eh
Thermal correction to Energy 0.462331 Eh
Thermal correction to Enthalpy 0.463276 Eh
Thermal correction to Gibbs Free Energy 0.366886 Eh
Sum of electronic and zero-point Energies -1340.202748 Eh
Sum of electronic and thermal Energies -1340.173275 Eh
Sum of electronic and thermal Enthalpies -1340.172330 Eh
Sum of electronic and thermal Free Energies -1340.268720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6340 0.0162 -2.4357 5.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2050 -154.2183 -163.3259 -31.0442 9.7250 -1.9719

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