GENERAL INFO

Title: 000113745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1033.65325170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3681 1.0768 -0.5793 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4463 -111.2873 -126.7389 4.3033 -1.6845 2.6327

JOB |

Energies

Energy Value Units
SCF Done: -1033.65325416 Eh
Zero-point correction 0.326521 Eh
Thermal correction to Energy 0.349268 Eh
Thermal correction to Enthalpy 0.350212 Eh
Thermal correction to Gibbs Free Energy 0.269443 Eh
Sum of electronic and zero-point Energies -1033.326733 Eh
Sum of electronic and thermal Energies -1033.303986 Eh
Sum of electronic and thermal Enthalpies -1033.303042 Eh
Sum of electronic and thermal Free Energies -1033.383812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 1.6583 0.7681 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1370 -115.4712 -127.2516 -0.2833 0.8265 -1.8380

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