GENERAL INFO

Title: 000243804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.173698808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -0.8474 -2.9934 3.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1068 -112.9182 -133.3202 2.7205 6.5022 -5.0730

JOB |

Energies

Energy Value Units
SCF Done: -995.173641015 Eh
Zero-point correction 0.296715 Eh
Thermal correction to Energy 0.315349 Eh
Thermal correction to Enthalpy 0.316293 Eh
Thermal correction to Gibbs Free Energy 0.248047 Eh
Sum of electronic and zero-point Energies -994.876926 Eh
Sum of electronic and thermal Energies -994.858292 Eh
Sum of electronic and thermal Enthalpies -994.857348 Eh
Sum of electronic and thermal Free Energies -994.925594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 0.5032 -3.0410 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0018 -112.5297 -135.0528 -0.2577 4.6825 3.9122

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