GENERAL INFO

Title: 000263314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O4
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: -1033.23882405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3097 -0.2634 -1.9463 2.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4888 -114.9781 -141.1172 2.1839 -2.0296 1.9636

JOB |

Energies

Energy Value Units
SCF Done: -1033.23881163 Eh
Zero-point correction 0.302937 Eh
Thermal correction to Energy 0.322360 Eh
Thermal correction to Enthalpy 0.323304 Eh
Thermal correction to Gibbs Free Energy 0.252355 Eh
Sum of electronic and zero-point Energies -1032.935874 Eh
Sum of electronic and thermal Energies -1032.916452 Eh
Sum of electronic and thermal Enthalpies -1032.915508 Eh
Sum of electronic and thermal Free Energies -1032.986456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3742 0.2158 1.9073 2.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9928 -114.8637 -141.3318 -2.1694 0.9533 2.0183

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