GENERAL INFO

Title: 000219503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O
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: -625.837232172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2453 0.2201 -1.5818 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1153 -95.1270 -102.7904 0.4302 0.3208 -2.2001

JOB |

Energies

Energy Value Units
SCF Done: -625.837243535 Eh
Zero-point correction 0.411312 Eh
Thermal correction to Energy 0.431714 Eh
Thermal correction to Enthalpy 0.432658 Eh
Thermal correction to Gibbs Free Energy 0.363040 Eh
Sum of electronic and zero-point Energies -625.425932 Eh
Sum of electronic and thermal Energies -625.405530 Eh
Sum of electronic and thermal Enthalpies -625.404585 Eh
Sum of electronic and thermal Free Energies -625.474203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 -0.3195 -1.5651 1.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1218 -94.8695 -103.0392 0.3604 -0.3580 1.7299

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