GENERAL INFO

Title: 000292857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.841472087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6832 1.8051 -2.1226 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6698 -105.9342 -104.0430 -2.3509 0.8014 -0.3955

JOB |

Energies

Energy Value Units
SCF Done: -732.841488861 Eh
Zero-point correction 0.298395 Eh
Thermal correction to Energy 0.315135 Eh
Thermal correction to Enthalpy 0.316079 Eh
Thermal correction to Gibbs Free Energy 0.252262 Eh
Sum of electronic and zero-point Energies -732.543094 Eh
Sum of electronic and thermal Energies -732.526354 Eh
Sum of electronic and thermal Enthalpies -732.525410 Eh
Sum of electronic and thermal Free Energies -732.589226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7272 -1.5447 -2.3053 2.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4461 -106.0334 -103.8317 -0.7287 -1.7099 0.4813

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