GENERAL INFO

Title: 000182659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1186.99581883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5264 -2.0686 1.4170 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8644 -141.2763 -142.0078 -9.6898 0.2955 -1.9361

JOB |

Energies

Energy Value Units
SCF Done: -1186.99576711 Eh
Zero-point correction 0.372957 Eh
Thermal correction to Energy 0.398338 Eh
Thermal correction to Enthalpy 0.399283 Eh
Thermal correction to Gibbs Free Energy 0.316507 Eh
Sum of electronic and zero-point Energies -1186.622810 Eh
Sum of electronic and thermal Energies -1186.597429 Eh
Sum of electronic and thermal Enthalpies -1186.596485 Eh
Sum of electronic and thermal Free Energies -1186.679260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5857 -1.3893 1.9550 5.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9482 -143.3461 -140.8201 -7.0406 3.3508 -1.6004

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