GENERAL INFO

Title: 000288789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.488644147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4443 0.5504 2.2125 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5093 -118.3549 -122.7738 0.4741 -0.6828 3.9119

JOB |

Energies

Energy Value Units
SCF Done: -886.488735755 Eh
Zero-point correction 0.359252 Eh
Thermal correction to Energy 0.378506 Eh
Thermal correction to Enthalpy 0.379450 Eh
Thermal correction to Gibbs Free Energy 0.312097 Eh
Sum of electronic and zero-point Energies -886.129484 Eh
Sum of electronic and thermal Energies -886.110230 Eh
Sum of electronic and thermal Enthalpies -886.109285 Eh
Sum of electronic and thermal Free Energies -886.176639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 -0.8950 -2.0850 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4668 -117.2366 -123.9899 -0.3070 0.6782 3.0453

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