GENERAL INFO

Title: 000089436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2
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: -700.972496608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0142 -1.2687 -1.8524 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5319 -108.1978 -99.9599 14.0245 13.0060 0.5940

JOB |

Energies

Energy Value Units
SCF Done: -700.972590254 Eh
Zero-point correction 0.416584 Eh
Thermal correction to Energy 0.438472 Eh
Thermal correction to Enthalpy 0.439416 Eh
Thermal correction to Gibbs Free Energy 0.362478 Eh
Sum of electronic and zero-point Energies -700.556006 Eh
Sum of electronic and thermal Energies -700.534118 Eh
Sum of electronic and thermal Enthalpies -700.533174 Eh
Sum of electronic and thermal Free Energies -700.610112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 0.9515 2.0315 2.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4906 -108.1196 -100.1308 -11.7413 -15.0826 -0.7770

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