GENERAL INFO

Title: 000189696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116890
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: -733.047830354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0374 -1.6930 2.0362 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8542 -96.4169 -99.5536 -9.5820 2.5564 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -733.047850894 Eh
Zero-point correction 0.313017 Eh
Thermal correction to Energy 0.329310 Eh
Thermal correction to Enthalpy 0.330254 Eh
Thermal correction to Gibbs Free Energy 0.270900 Eh
Sum of electronic and zero-point Energies -732.734834 Eh
Sum of electronic and thermal Energies -732.718541 Eh
Sum of electronic and thermal Enthalpies -732.717597 Eh
Sum of electronic and thermal Free Energies -732.776951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2047 1.6564 -1.9735 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0827 -97.9571 -99.9089 11.7024 -2.6492 0.5113

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