GENERAL INFO

Title: 000243686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.581226122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 3.0083 0.0092 3.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5566 -108.0998 -98.6288 -0.0318 -0.6064 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -698.581108503 Eh
Zero-point correction 0.378476 Eh
Thermal correction to Energy 0.394394 Eh
Thermal correction to Enthalpy 0.395338 Eh
Thermal correction to Gibbs Free Energy 0.334339 Eh
Sum of electronic and zero-point Energies -698.202632 Eh
Sum of electronic and thermal Energies -698.186715 Eh
Sum of electronic and thermal Enthalpies -698.185771 Eh
Sum of electronic and thermal Free Energies -698.246770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.0083 0.0046 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3892 -106.5867 -98.7977 -0.0036 0.4034 0.0138

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