GENERAL INFO

Title: 000084559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -700.957273010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4197 0.5098 2.4318 2.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6344 -99.5253 -103.7089 -1.4644 -14.3741 1.9673

JOB |

Energies

Energy Value Units
SCF Done: -700.957301452 Eh
Zero-point correction 0.415810 Eh
Thermal correction to Energy 0.437943 Eh
Thermal correction to Enthalpy 0.438887 Eh
Thermal correction to Gibbs Free Energy 0.361216 Eh
Sum of electronic and zero-point Energies -700.541492 Eh
Sum of electronic and thermal Energies -700.519359 Eh
Sum of electronic and thermal Enthalpies -700.518415 Eh
Sum of electronic and thermal Free Energies -700.596085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4224 -0.7226 2.3768 2.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6106 -99.2896 -103.9297 -2.7497 14.2494 -1.3995

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