GENERAL INFO

Title: 000172425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -624.634227032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7654 -0.8168 -0.5257 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1317 -98.2811 -97.3257 -2.8976 1.1817 -1.2559

JOB |

Energies

Energy Value Units
SCF Done: -624.634190183 Eh
Zero-point correction 0.392180 Eh
Thermal correction to Energy 0.410104 Eh
Thermal correction to Enthalpy 0.411048 Eh
Thermal correction to Gibbs Free Energy 0.348623 Eh
Sum of electronic and zero-point Energies -624.242010 Eh
Sum of electronic and thermal Energies -624.224086 Eh
Sum of electronic and thermal Enthalpies -624.223142 Eh
Sum of electronic and thermal Free Energies -624.285567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 -0.9329 -0.3965 2.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3892 -98.5218 -96.9647 -2.9269 1.5547 -1.0383

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