GENERAL INFO

Title: 000223399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.995877488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0289 0.4941 1.1371 1.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3426 -101.3588 -110.7627 -0.5549 -3.9035 -0.1904

JOB |

Energies

Energy Value Units
SCF Done: -807.995874196 Eh
Zero-point correction 0.303223 Eh
Thermal correction to Energy 0.320552 Eh
Thermal correction to Enthalpy 0.321496 Eh
Thermal correction to Gibbs Free Energy 0.256455 Eh
Sum of electronic and zero-point Energies -807.692651 Eh
Sum of electronic and thermal Energies -807.675322 Eh
Sum of electronic and thermal Enthalpies -807.674378 Eh
Sum of electronic and thermal Free Energies -807.739419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1209 -0.4057 1.0842 1.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6156 -101.4185 -110.3044 0.3571 3.3751 -0.1895

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