GENERAL INFO

Title: 000240482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O5
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: -1073.88298285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7302 -1.2134 -3.5385 3.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9776 -141.1775 -135.1530 -10.2489 -5.2963 0.2661

JOB |

Energies

Energy Value Units
SCF Done: -1073.88299510 Eh
Zero-point correction 0.365714 Eh
Thermal correction to Energy 0.388428 Eh
Thermal correction to Enthalpy 0.389372 Eh
Thermal correction to Gibbs Free Energy 0.311459 Eh
Sum of electronic and zero-point Energies -1073.517281 Eh
Sum of electronic and thermal Energies -1073.494567 Eh
Sum of electronic and thermal Enthalpies -1073.493623 Eh
Sum of electronic and thermal Free Energies -1073.571536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9319 -1.3531 -3.4400 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9713 -138.6617 -135.7049 -12.5049 -4.9842 1.8776

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