GENERAL INFO

Title: 000174870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1109.72028986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0583 -2.8958 -4.4532 8.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9797 -128.1733 -139.0630 -2.9062 -10.4825 -8.1010

JOB |

Energies

Energy Value Units
SCF Done: -1109.72031787 Eh
Zero-point correction 0.340375 Eh
Thermal correction to Energy 0.362454 Eh
Thermal correction to Enthalpy 0.363398 Eh
Thermal correction to Gibbs Free Energy 0.288679 Eh
Sum of electronic and zero-point Energies -1109.379942 Eh
Sum of electronic and thermal Energies -1109.357864 Eh
Sum of electronic and thermal Enthalpies -1109.356920 Eh
Sum of electronic and thermal Free Energies -1109.431639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0542 3.0912 4.3262 8.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2416 -128.2494 -138.7326 3.7436 10.4395 -8.2650

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