GENERAL INFO

Title: 000237515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.590486923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1716 -0.1711 0.0505 0.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7367 -103.2639 -103.0600 -3.8609 5.2476 5.4158

JOB |

Energies

Energy Value Units
SCF Done: -698.590515449 Eh
Zero-point correction 0.370325 Eh
Thermal correction to Energy 0.391317 Eh
Thermal correction to Enthalpy 0.392261 Eh
Thermal correction to Gibbs Free Energy 0.315863 Eh
Sum of electronic and zero-point Energies -698.220190 Eh
Sum of electronic and thermal Energies -698.199198 Eh
Sum of electronic and thermal Enthalpies -698.198254 Eh
Sum of electronic and thermal Free Energies -698.274653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 -0.0359 0.1747 0.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6415 -102.4103 -103.9856 4.9704 -4.1604 5.3148

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