GENERAL INFO

Title: 000246933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.786106799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 0.6248 -0.4780 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0210 -106.4612 -100.0933 -7.9320 -0.9635 -0.7310

JOB |

Energies

Energy Value Units
SCF Done: -699.786103968 Eh
Zero-point correction 0.396609 Eh
Thermal correction to Energy 0.416191 Eh
Thermal correction to Enthalpy 0.417135 Eh
Thermal correction to Gibbs Free Energy 0.348312 Eh
Sum of electronic and zero-point Energies -699.389495 Eh
Sum of electronic and thermal Energies -699.369913 Eh
Sum of electronic and thermal Enthalpies -699.368969 Eh
Sum of electronic and thermal Free Energies -699.437791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 -0.6542 0.4350 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9834 -106.3664 -100.1827 7.9065 1.4027 -1.0937

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