GENERAL INFO

Title: 000225155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O2
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: -700.973116840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9741 -1.3042 1.0998 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9108 -104.9841 -107.0165 5.4277 5.7952 -2.6599

JOB |

Energies

Energy Value Units
SCF Done: -700.973092051 Eh
Zero-point correction 0.415272 Eh
Thermal correction to Energy 0.436516 Eh
Thermal correction to Enthalpy 0.437460 Eh
Thermal correction to Gibbs Free Energy 0.366026 Eh
Sum of electronic and zero-point Energies -700.557820 Eh
Sum of electronic and thermal Energies -700.536576 Eh
Sum of electronic and thermal Enthalpies -700.535632 Eh
Sum of electronic and thermal Free Energies -700.607066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 1.2500 -1.1868 2.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9375 -105.2539 -106.6006 -5.6918 -5.6016 -2.7224

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