GENERAL INFO

Title: 000242376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.783421193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1373 -0.1035 -0.0007 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9155 -99.4144 -104.2925 -0.9256 0.4052 -1.1065

JOB |

Energies

Energy Value Units
SCF Done: -699.783417451 Eh
Zero-point correction 0.395111 Eh
Thermal correction to Energy 0.415016 Eh
Thermal correction to Enthalpy 0.415960 Eh
Thermal correction to Gibbs Free Energy 0.346008 Eh
Sum of electronic and zero-point Energies -699.388306 Eh
Sum of electronic and thermal Energies -699.368401 Eh
Sum of electronic and thermal Enthalpies -699.367457 Eh
Sum of electronic and thermal Free Energies -699.437409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1376 -0.0956 -0.0001 2.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8073 -99.4123 -104.2815 0.8657 0.4219 1.1312

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