GENERAL INFO

Title: 000253335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O5
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: -1109.50011462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1494 -0.8199 -0.3869 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5625 -134.5072 -144.7677 14.9930 6.7918 4.7110

JOB |

Energies

Energy Value Units
SCF Done: -1109.50011824 Eh
Zero-point correction 0.322867 Eh
Thermal correction to Energy 0.346572 Eh
Thermal correction to Enthalpy 0.347516 Eh
Thermal correction to Gibbs Free Energy 0.266106 Eh
Sum of electronic and zero-point Energies -1109.177252 Eh
Sum of electronic and thermal Energies -1109.153547 Eh
Sum of electronic and thermal Enthalpies -1109.152602 Eh
Sum of electronic and thermal Free Energies -1109.234012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2020 0.6571 0.4019 2.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2472 -140.3877 -140.8082 12.1533 5.7882 5.6752

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