GENERAL INFO

Title: 000280035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O5
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: -1108.34317067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9057 -0.0726 -0.8619 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4838 -118.3367 -132.3825 12.0836 -1.2493 0.1626

JOB |

Energies

Energy Value Units
SCF Done: -1108.34317160 Eh
Zero-point correction 0.304020 Eh
Thermal correction to Energy 0.325353 Eh
Thermal correction to Enthalpy 0.326298 Eh
Thermal correction to Gibbs Free Energy 0.251345 Eh
Sum of electronic and zero-point Energies -1108.039151 Eh
Sum of electronic and thermal Energies -1108.017818 Eh
Sum of electronic and thermal Enthalpies -1108.016874 Eh
Sum of electronic and thermal Free Energies -1108.091826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5428 0.8812 0.7039 1.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6360 -138.0432 -132.4001 -8.5759 4.3188 1.9942

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