GENERAL INFO

Title: 000160485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1071.68330359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1143 -2.1150 -2.9280 7.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8433 -106.3895 -131.9035 -9.9180 -2.9937 -0.6110

JOB |

Energies

Energy Value Units
SCF Done: -1071.68327291 Eh
Zero-point correction 0.332454 Eh
Thermal correction to Energy 0.355491 Eh
Thermal correction to Enthalpy 0.356435 Eh
Thermal correction to Gibbs Free Energy 0.280128 Eh
Sum of electronic and zero-point Energies -1071.350819 Eh
Sum of electronic and thermal Energies -1071.327782 Eh
Sum of electronic and thermal Enthalpies -1071.326838 Eh
Sum of electronic and thermal Free Energies -1071.403145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1351 -1.6403 -3.1731 7.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7355 -105.6022 -132.8589 -8.2880 -5.4030 0.4638

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