GENERAL INFO

Title: 000229791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141348
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: -697.374024795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3995 0.2794 -1.1868 1.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8854 -95.7073 -101.6046 -0.2686 0.4000 2.0135

JOB |

Energies

Energy Value Units
SCF Done: -697.374085363 Eh
Zero-point correction 0.347562 Eh
Thermal correction to Energy 0.367777 Eh
Thermal correction to Enthalpy 0.368722 Eh
Thermal correction to Gibbs Free Energy 0.297042 Eh
Sum of electronic and zero-point Energies -697.026523 Eh
Sum of electronic and thermal Energies -697.006308 Eh
Sum of electronic and thermal Enthalpies -697.005364 Eh
Sum of electronic and thermal Free Energies -697.077043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4149 0.4792 -1.1157 1.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9999 -95.2693 -101.8767 -0.9268 -1.0454 1.7809

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