GENERAL INFO

Title: 000235738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O3
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: -959.210735917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1369 1.5377 -3.8910 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4955 -118.9673 -130.6178 -1.3769 0.3808 -1.3197

JOB |

Energies

Energy Value Units
SCF Done: -959.210681684 Eh
Zero-point correction 0.315974 Eh
Thermal correction to Energy 0.335952 Eh
Thermal correction to Enthalpy 0.336896 Eh
Thermal correction to Gibbs Free Energy 0.262840 Eh
Sum of electronic and zero-point Energies -958.894708 Eh
Sum of electronic and thermal Energies -958.874730 Eh
Sum of electronic and thermal Enthalpies -958.873785 Eh
Sum of electronic and thermal Free Energies -958.947841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3071 3.1789 2.3892 4.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7729 -122.8065 -127.6056 0.6635 -0.8687 -3.9443

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