GENERAL INFO

Title: 000287681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184710
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: -1070.22801653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5345 -0.1375 -0.4675 2.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8925 -136.1531 -130.5634 0.5906 -3.7589 3.7667

JOB |

Energies

Energy Value Units
SCF Done: -1070.22800436 Eh
Zero-point correction 0.297114 Eh
Thermal correction to Energy 0.318546 Eh
Thermal correction to Enthalpy 0.319491 Eh
Thermal correction to Gibbs Free Energy 0.243492 Eh
Sum of electronic and zero-point Energies -1069.930891 Eh
Sum of electronic and thermal Energies -1069.909458 Eh
Sum of electronic and thermal Enthalpies -1069.908514 Eh
Sum of electronic and thermal Free Energies -1069.984512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4698 0.6001 -0.4476 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6750 -129.5096 -137.5115 -1.3578 -1.4600 -1.9441

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