GENERAL INFO

Title: 000251233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155196
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: -700.981911669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 1.6661 -1.4468 2.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9939 -99.7245 -106.1937 -0.6583 -2.4122 2.8236

JOB |

Energies

Energy Value Units
SCF Done: -700.981919355 Eh
Zero-point correction 0.416411 Eh
Thermal correction to Energy 0.437994 Eh
Thermal correction to Enthalpy 0.438938 Eh
Thermal correction to Gibbs Free Energy 0.363886 Eh
Sum of electronic and zero-point Energies -700.565509 Eh
Sum of electronic and thermal Energies -700.543925 Eh
Sum of electronic and thermal Enthalpies -700.542981 Eh
Sum of electronic and thermal Free Energies -700.618033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 1.7412 1.2850 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0740 -100.2049 -105.6944 0.4868 -2.4536 -3.2676

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