GENERAL INFO

Title: 000228800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O6
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: -1032.44762226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0258 0.5882 -0.4682 4.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5274 -120.5722 -122.7343 7.0767 6.5216 8.8118

JOB |

Energies

Energy Value Units
SCF Done: -1032.44754187 Eh
Zero-point correction 0.308596 Eh
Thermal correction to Energy 0.328068 Eh
Thermal correction to Enthalpy 0.329013 Eh
Thermal correction to Gibbs Free Energy 0.259071 Eh
Sum of electronic and zero-point Energies -1032.138946 Eh
Sum of electronic and thermal Energies -1032.119474 Eh
Sum of electronic and thermal Enthalpies -1032.118529 Eh
Sum of electronic and thermal Free Energies -1032.188471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9702 -0.6643 -0.7542 4.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3202 -117.4791 -127.8825 7.3486 -4.4521 -5.9075

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