GENERAL INFO

Title: 000096386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 1
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: -625.829703493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 1.5038 -0.0179 1.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3614 -99.5447 -96.3664 9.1813 -0.1088 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -625.829702585 Eh
Zero-point correction 0.412818 Eh
Thermal correction to Energy 0.433666 Eh
Thermal correction to Enthalpy 0.434610 Eh
Thermal correction to Gibbs Free Energy 0.360003 Eh
Sum of electronic and zero-point Energies -625.416884 Eh
Sum of electronic and thermal Energies -625.396037 Eh
Sum of electronic and thermal Enthalpies -625.395093 Eh
Sum of electronic and thermal Free Energies -625.469700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 1.5039 0.0058 1.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3314 -99.5850 -96.3662 -9.1752 -0.0353 0.0080

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