GENERAL INFO

Title: 000288878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O
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: -810.162952919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 2.9478 0.8559 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6530 -117.4376 -122.2432 -8.0604 -0.3158 -5.6580

JOB |

Energies

Energy Value Units
SCF Done: -810.162878932 Eh
Zero-point correction 0.335547 Eh
Thermal correction to Energy 0.352716 Eh
Thermal correction to Enthalpy 0.353660 Eh
Thermal correction to Gibbs Free Energy 0.288948 Eh
Sum of electronic and zero-point Energies -809.827332 Eh
Sum of electronic and thermal Energies -809.810163 Eh
Sum of electronic and thermal Enthalpies -809.809219 Eh
Sum of electronic and thermal Free Energies -809.873931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8330 -3.0547 0.1396 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8906 -120.0298 -119.7791 -7.6804 -0.8447 5.6550

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