GENERAL INFO

Title: 000187106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1110.97338362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3609 -1.1217 0.1364 1.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5544 -124.9651 -132.9084 5.7169 -1.4024 4.3595

JOB |

Energies

Energy Value Units
SCF Done: -1110.97332746 Eh
Zero-point correction 0.361263 Eh
Thermal correction to Energy 0.386449 Eh
Thermal correction to Enthalpy 0.387393 Eh
Thermal correction to Gibbs Free Energy 0.302633 Eh
Sum of electronic and zero-point Energies -1110.612064 Eh
Sum of electronic and thermal Energies -1110.586878 Eh
Sum of electronic and thermal Enthalpies -1110.585934 Eh
Sum of electronic and thermal Free Energies -1110.670695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 -0.6407 -0.8211 1.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9455 -125.1148 -134.4407 -0.2419 -4.1278 2.1946

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