GENERAL INFO

Title: 000222567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O2
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: -700.976000245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6768 -0.2641 1.8089 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6941 -105.7019 -107.0282 -0.8276 3.2776 -0.0245

JOB |

Energies

Energy Value Units
SCF Done: -700.976041124 Eh
Zero-point correction 0.413658 Eh
Thermal correction to Energy 0.434893 Eh
Thermal correction to Enthalpy 0.435837 Eh
Thermal correction to Gibbs Free Energy 0.367002 Eh
Sum of electronic and zero-point Energies -700.562383 Eh
Sum of electronic and thermal Energies -700.541148 Eh
Sum of electronic and thermal Enthalpies -700.540204 Eh
Sum of electronic and thermal Free Energies -700.609039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7241 0.6162 1.6436 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7589 -105.7593 -106.6294 -1.3237 -3.1625 -0.1649

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