GENERAL INFO

Title: 000103854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -698.317631458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3295 0.5930 1.4371 6.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8910 -99.5550 -104.8833 -0.2810 10.1523 -2.9551

JOB |

Energies

Energy Value Units
SCF Done: -698.317533589 Eh
Zero-point correction 0.355501 Eh
Thermal correction to Energy 0.374928 Eh
Thermal correction to Enthalpy 0.375872 Eh
Thermal correction to Gibbs Free Energy 0.307204 Eh
Sum of electronic and zero-point Energies -697.962033 Eh
Sum of electronic and thermal Energies -697.942605 Eh
Sum of electronic and thermal Enthalpies -697.941661 Eh
Sum of electronic and thermal Free Energies -698.010330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3474 0.3977 1.4308 6.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9531 -99.0425 -105.2253 -1.8040 9.8022 -2.2815

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