GENERAL INFO

Title: 000073482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1035.82393979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6725 -1.5057 5.4595 8.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5889 -147.6545 -126.2401 -14.0130 -11.7944 -1.3774

JOB |

Energies

Energy Value Units
SCF Done: -1035.82395771 Eh
Zero-point correction 0.358866 Eh
Thermal correction to Energy 0.380857 Eh
Thermal correction to Enthalpy 0.381802 Eh
Thermal correction to Gibbs Free Energy 0.307795 Eh
Sum of electronic and zero-point Energies -1035.465092 Eh
Sum of electronic and thermal Energies -1035.443100 Eh
Sum of electronic and thermal Enthalpies -1035.442156 Eh
Sum of electronic and thermal Free Energies -1035.516162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5442 1.8363 -4.2491 8.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7729 -139.9782 -132.8031 16.3675 0.1557 -12.7807

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