GENERAL INFO

Title: 000240193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152660
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: -624.650524450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 1.2578 -0.8608 1.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7021 -99.0291 -96.8345 2.6035 -3.9310 3.4793

JOB |

Energies

Energy Value Units
SCF Done: -624.650480901 Eh
Zero-point correction 0.391916 Eh
Thermal correction to Energy 0.410563 Eh
Thermal correction to Enthalpy 0.411507 Eh
Thermal correction to Gibbs Free Energy 0.345274 Eh
Sum of electronic and zero-point Energies -624.258565 Eh
Sum of electronic and thermal Energies -624.239918 Eh
Sum of electronic and thermal Enthalpies -624.238974 Eh
Sum of electronic and thermal Free Energies -624.305207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1484 -1.2451 -0.8315 1.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7900 -99.1495 -96.6682 2.6625 3.9311 -3.3521

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