GENERAL INFO

Title: 000291236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182016
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: -732.804264097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 1.4691 0.3145 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2211 -106.4453 -101.7138 0.0870 2.8696 -2.8333

JOB |

Energies

Energy Value Units
SCF Done: -732.804295013 Eh
Zero-point correction 0.299013 Eh
Thermal correction to Energy 0.314962 Eh
Thermal correction to Enthalpy 0.315906 Eh
Thermal correction to Gibbs Free Energy 0.255069 Eh
Sum of electronic and zero-point Energies -732.505282 Eh
Sum of electronic and thermal Energies -732.489333 Eh
Sum of electronic and thermal Enthalpies -732.488389 Eh
Sum of electronic and thermal Free Energies -732.549226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9990 -1.3258 -0.4754 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0468 -105.1947 -102.8285 0.9578 -2.4092 -3.4947

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