GENERAL INFO

Title: 000234660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.193260444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4984 2.0893 2.2910 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7155 -117.7192 -104.8386 0.0083 0.0801 5.2297

JOB |

Energies

Energy Value Units
SCF Done: -809.193258401 Eh
Zero-point correction 0.324091 Eh
Thermal correction to Energy 0.342951 Eh
Thermal correction to Enthalpy 0.343895 Eh
Thermal correction to Gibbs Free Energy 0.274273 Eh
Sum of electronic and zero-point Energies -808.869168 Eh
Sum of electronic and thermal Energies -808.850307 Eh
Sum of electronic and thermal Enthalpies -808.849363 Eh
Sum of electronic and thermal Free Energies -808.918986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5128 -2.8485 1.1717 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0877 -104.1207 -118.8506 0.0104 2.2261 1.7490

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