GENERAL INFO

Title: 000270557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O7
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: -1301.38704255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0855 -2.8600 2.2395 4.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6727 -141.5318 -145.6537 -7.0774 13.4199 -4.5860

JOB |

Energies

Energy Value Units
SCF Done: -1301.38695387 Eh
Zero-point correction 0.403068 Eh
Thermal correction to Energy 0.432174 Eh
Thermal correction to Enthalpy 0.433118 Eh
Thermal correction to Gibbs Free Energy 0.339405 Eh
Sum of electronic and zero-point Energies -1300.983886 Eh
Sum of electronic and thermal Energies -1300.954780 Eh
Sum of electronic and thermal Enthalpies -1300.953836 Eh
Sum of electronic and thermal Free Energies -1301.047549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3134 -2.2129 2.6152 4.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0114 -143.7885 -145.6022 -3.9391 17.4616 -5.0021

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