GENERAL INFO

Title: 000089379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.809015763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9208 0.4454 1.5584 1.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6281 -100.9005 -107.4501 -0.5206 -5.4660 -2.9696

JOB |

Energies

Energy Value Units
SCF Done: -699.809009210 Eh
Zero-point correction 0.394330 Eh
Thermal correction to Energy 0.415735 Eh
Thermal correction to Enthalpy 0.416679 Eh
Thermal correction to Gibbs Free Energy 0.340673 Eh
Sum of electronic and zero-point Energies -699.414679 Eh
Sum of electronic and thermal Energies -699.393275 Eh
Sum of electronic and thermal Enthalpies -699.392330 Eh
Sum of electronic and thermal Free Energies -699.468336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 0.4539 -1.5529 1.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7157 -100.9924 -107.4238 0.7737 -5.5732 3.0028

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