GENERAL INFO

Title: 000293634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.650175597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2088 0.1916 -2.6079 2.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2404 -96.2179 -102.7481 -0.2142 -0.9920 2.6944

JOB |

Energies

Energy Value Units
SCF Done: -624.650181864 Eh
Zero-point correction 0.386939 Eh
Thermal correction to Energy 0.406221 Eh
Thermal correction to Enthalpy 0.407165 Eh
Thermal correction to Gibbs Free Energy 0.340157 Eh
Sum of electronic and zero-point Energies -624.263242 Eh
Sum of electronic and thermal Energies -624.243961 Eh
Sum of electronic and thermal Enthalpies -624.243016 Eh
Sum of electronic and thermal Free Energies -624.310025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 0.1221 2.6170 2.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2637 -95.5659 -103.4432 0.4880 0.5884 2.0711

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