GENERAL INFO

Title: 000065493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 5
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: -1033.43656853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3859 4.9947 -0.7590 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3494 -138.3253 -128.7992 -18.1249 2.0114 1.5235

JOB |

Energies

Energy Value Units
SCF Done: -1033.43657566 Eh
Zero-point correction 0.315708 Eh
Thermal correction to Energy 0.336248 Eh
Thermal correction to Enthalpy 0.337192 Eh
Thermal correction to Gibbs Free Energy 0.266018 Eh
Sum of electronic and zero-point Energies -1033.120868 Eh
Sum of electronic and thermal Energies -1033.100328 Eh
Sum of electronic and thermal Enthalpies -1033.099384 Eh
Sum of electronic and thermal Free Energies -1033.170558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8984 5.4860 -0.6667 7.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5906 -142.6524 -128.7029 -16.3267 1.5944 1.3846

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