GENERAL INFO

Title: 000177106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1301.44713450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6505 3.4823 -5.2626 6.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9143 -151.4085 -170.6033 -15.4070 -13.6618 -5.1244

JOB |

Energies

Energy Value Units
SCF Done: -1301.44701521 Eh
Zero-point correction 0.412122 Eh
Thermal correction to Energy 0.435733 Eh
Thermal correction to Enthalpy 0.436677 Eh
Thermal correction to Gibbs Free Energy 0.360285 Eh
Sum of electronic and zero-point Energies -1301.034893 Eh
Sum of electronic and thermal Energies -1301.011282 Eh
Sum of electronic and thermal Enthalpies -1301.010338 Eh
Sum of electronic and thermal Free Energies -1301.086730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8010 -3.0006 5.4765 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3285 -151.8187 -168.6567 17.0367 11.8243 -6.4623

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