GENERAL INFO

Title: 000263454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162440
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: -959.189013681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 1.3531 0.0317 1.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9788 -112.5998 -136.4994 2.3065 4.5792 1.2520

JOB |

Energies

Energy Value Units
SCF Done: -959.189014766 Eh
Zero-point correction 0.316225 Eh
Thermal correction to Energy 0.337203 Eh
Thermal correction to Enthalpy 0.338147 Eh
Thermal correction to Gibbs Free Energy 0.263113 Eh
Sum of electronic and zero-point Energies -958.872790 Eh
Sum of electronic and thermal Energies -958.851812 Eh
Sum of electronic and thermal Enthalpies -958.850868 Eh
Sum of electronic and thermal Free Energies -958.925902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3545 0.0364 1.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5957 -112.3925 -136.8354 -0.0008 -0.2422 0.0712

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