GENERAL INFO

Title: 000283745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178064
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: -1033.15469400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6765 1.5685 1.3648 3.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3971 -137.0497 -128.6918 4.5059 -20.1316 5.0145

JOB |

Energies

Energy Value Units
SCF Done: -1033.15471323 Eh
Zero-point correction 0.299167 Eh
Thermal correction to Energy 0.319770 Eh
Thermal correction to Enthalpy 0.320714 Eh
Thermal correction to Gibbs Free Energy 0.248219 Eh
Sum of electronic and zero-point Energies -1032.855547 Eh
Sum of electronic and thermal Energies -1032.834943 Eh
Sum of electronic and thermal Enthalpies -1032.833999 Eh
Sum of electronic and thermal Free Energies -1032.906494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7759 1.6571 1.0206 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0508 -125.0852 -139.7259 18.9015 -7.8095 2.7963

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