GENERAL INFO

Title: 000151507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.375305028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9923 -0.1168 1.0483 1.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4937 -99.7364 -94.7516 -0.7257 -6.8434 2.0874

JOB |

Energies

Energy Value Units
SCF Done: -697.375272975 Eh
Zero-point correction 0.348492 Eh
Thermal correction to Energy 0.368190 Eh
Thermal correction to Enthalpy 0.369135 Eh
Thermal correction to Gibbs Free Energy 0.296889 Eh
Sum of electronic and zero-point Energies -697.026781 Eh
Sum of electronic and thermal Energies -697.007083 Eh
Sum of electronic and thermal Enthalpies -697.006138 Eh
Sum of electronic and thermal Free Energies -697.078384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9744 -0.0460 1.0705 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9588 -99.7534 -95.3737 -1.6484 7.2161 -1.7311

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