GENERAL INFO

Title: 000091116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -623.403814003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6023 1.0609 -1.1629 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8528 -99.3984 -93.0138 -6.3845 4.0811 -0.2365

JOB |

Energies

Energy Value Units
SCF Done: -623.403780234 Eh
Zero-point correction 0.365331 Eh
Thermal correction to Energy 0.385363 Eh
Thermal correction to Enthalpy 0.386307 Eh
Thermal correction to Gibbs Free Energy 0.313465 Eh
Sum of electronic and zero-point Energies -623.038449 Eh
Sum of electronic and thermal Energies -623.018417 Eh
Sum of electronic and thermal Enthalpies -623.017473 Eh
Sum of electronic and thermal Free Energies -623.090315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6601 -1.0869 1.0518 2.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9824 -99.2506 -92.6975 6.2997 -3.2709 -0.7791

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