GENERAL INFO

Title: 000293834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O5
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: -1031.04846821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1717 2.1851 1.5200 3.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3615 -107.2888 -126.9564 12.4474 -0.2244 1.7113

JOB |

Energies

Energy Value Units
SCF Done: -1031.04848299 Eh
Zero-point correction 0.268223 Eh
Thermal correction to Energy 0.288774 Eh
Thermal correction to Enthalpy 0.289718 Eh
Thermal correction to Gibbs Free Energy 0.216337 Eh
Sum of electronic and zero-point Energies -1030.780260 Eh
Sum of electronic and thermal Energies -1030.759709 Eh
Sum of electronic and thermal Enthalpies -1030.758765 Eh
Sum of electronic and thermal Free Energies -1030.832146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0676 -2.2777 -1.5293 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1370 -108.0997 -126.7396 -12.6733 0.4803 1.8107

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