GENERAL INFO

Title: 000229792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.379536509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2680 0.1688 -1.3906 1.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7169 -95.3746 -102.3874 1.2143 -0.3593 1.4763

JOB |

Energies

Energy Value Units
SCF Done: -697.379532404 Eh
Zero-point correction 0.346498 Eh
Thermal correction to Energy 0.366892 Eh
Thermal correction to Enthalpy 0.367836 Eh
Thermal correction to Gibbs Free Energy 0.296290 Eh
Sum of electronic and zero-point Energies -697.033035 Eh
Sum of electronic and thermal Energies -697.012641 Eh
Sum of electronic and thermal Enthalpies -697.011696 Eh
Sum of electronic and thermal Free Energies -697.083243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 -0.0504 -1.4003 1.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6457 -95.2140 -102.6925 0.9157 0.4442 -0.6238

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