GENERAL INFO

Title: 000091128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 1
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: -622.269748571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6317 -0.6274 -1.4132 3.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8710 -92.2775 -93.0988 3.4378 6.5050 -0.0864

JOB |

Energies

Energy Value Units
SCF Done: -622.269744214 Eh
Zero-point correction 0.349492 Eh
Thermal correction to Energy 0.365206 Eh
Thermal correction to Enthalpy 0.366150 Eh
Thermal correction to Gibbs Free Energy 0.307353 Eh
Sum of electronic and zero-point Energies -621.920252 Eh
Sum of electronic and thermal Energies -621.904539 Eh
Sum of electronic and thermal Enthalpies -621.903594 Eh
Sum of electronic and thermal Free Energies -621.962391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6099 -0.6170 -1.4723 3.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3607 -92.2675 -93.3008 3.4485 7.0409 -0.1308

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