GENERAL INFO

Title: 000133506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1070.27971273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5841 2.4710 1.0586 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1210 -126.5558 -136.8527 3.6907 -4.8605 6.3883

JOB |

Energies

Energy Value Units
SCF Done: -1070.27973488 Eh
Zero-point correction 0.298264 Eh
Thermal correction to Energy 0.319289 Eh
Thermal correction to Enthalpy 0.320233 Eh
Thermal correction to Gibbs Free Energy 0.247376 Eh
Sum of electronic and zero-point Energies -1069.981471 Eh
Sum of electronic and thermal Energies -1069.960446 Eh
Sum of electronic and thermal Enthalpies -1069.959502 Eh
Sum of electronic and thermal Free Energies -1070.032359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2431 2.2749 1.5271 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2376 -128.3328 -134.9029 6.5499 -3.7834 7.2756

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