GENERAL INFO

Title: 000258000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161331
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: -732.818451979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 1.4392 0.4375 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5464 -99.7507 -109.7431 -0.3208 -0.9664 -2.1977

JOB |

Energies

Energy Value Units
SCF Done: -732.818460318 Eh
Zero-point correction 0.296327 Eh
Thermal correction to Energy 0.313213 Eh
Thermal correction to Enthalpy 0.314157 Eh
Thermal correction to Gibbs Free Energy 0.248537 Eh
Sum of electronic and zero-point Energies -732.522134 Eh
Sum of electronic and thermal Energies -732.505247 Eh
Sum of electronic and thermal Enthalpies -732.504303 Eh
Sum of electronic and thermal Free Energies -732.569924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9245 -1.2736 -0.7630 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6097 -99.2189 -110.0297 -0.0481 1.9080 0.6878

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