GENERAL INFO

Title: 000161442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.045410159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5554 4.2482 -0.8508 5.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6252 -103.4423 -101.5575 14.0772 -1.7740 1.0371

JOB |

Energies

Energy Value Units
SCF Done: -733.045385104 Eh
Zero-point correction 0.314692 Eh
Thermal correction to Energy 0.330595 Eh
Thermal correction to Enthalpy 0.331539 Eh
Thermal correction to Gibbs Free Energy 0.272693 Eh
Sum of electronic and zero-point Energies -732.730693 Eh
Sum of electronic and thermal Energies -732.714790 Eh
Sum of electronic and thermal Enthalpies -732.713846 Eh
Sum of electronic and thermal Free Energies -732.772692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4373 -4.3189 -0.9717 5.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2598 -104.2805 -101.6320 14.4774 2.1344 -1.2740

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