GENERAL INFO

Title: 000227384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.642862496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5988 1.6329 -1.5173 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5608 -106.6981 -100.5633 -6.8625 1.0607 9.8167

JOB |

Energies

Energy Value Units
SCF Done: -731.642819825 Eh
Zero-point correction 0.277972 Eh
Thermal correction to Energy 0.292786 Eh
Thermal correction to Enthalpy 0.293730 Eh
Thermal correction to Gibbs Free Energy 0.234533 Eh
Sum of electronic and zero-point Energies -731.364847 Eh
Sum of electronic and thermal Energies -731.350034 Eh
Sum of electronic and thermal Enthalpies -731.349089 Eh
Sum of electronic and thermal Free Energies -731.408287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6698 1.4556 1.5737 3.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7333 -104.7888 -102.0176 6.7319 1.4595 -9.9219

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