GENERAL INFO

Title: 000265783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166345
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: -731.634074048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3061 0.3575 -1.1071 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2337 -99.0920 -105.8850 -1.7433 1.0952 -0.3853

JOB |

Energies

Energy Value Units
SCF Done: -731.633975175 Eh
Zero-point correction 0.279591 Eh
Thermal correction to Energy 0.293425 Eh
Thermal correction to Enthalpy 0.294370 Eh
Thermal correction to Gibbs Free Energy 0.239211 Eh
Sum of electronic and zero-point Energies -731.354385 Eh
Sum of electronic and thermal Energies -731.340550 Eh
Sum of electronic and thermal Enthalpies -731.339606 Eh
Sum of electronic and thermal Free Energies -731.394764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3188 0.6443 0.9504 1.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2171 -103.6782 -101.3263 0.2830 -2.0019 -3.2096

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