GENERAL INFO

Title: 000248318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O5
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: -1070.23303859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2213 -5.2600 -1.1171 7.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0372 -123.3670 -135.8152 8.5432 9.1293 -1.6025

JOB |

Energies

Energy Value Units
SCF Done: -1070.23302408 Eh
Zero-point correction 0.297390 Eh
Thermal correction to Energy 0.318668 Eh
Thermal correction to Enthalpy 0.319612 Eh
Thermal correction to Gibbs Free Energy 0.246545 Eh
Sum of electronic and zero-point Energies -1069.935635 Eh
Sum of electronic and thermal Energies -1069.914356 Eh
Sum of electronic and thermal Enthalpies -1069.913412 Eh
Sum of electronic and thermal Free Energies -1069.986479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8215 -5.7196 0.4718 7.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0265 -123.6746 -135.2997 -8.7046 7.2550 3.4680

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