GENERAL INFO

Title: 000112651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.596667347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 0.9461 -1.7911 2.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6014 -102.9816 -100.3660 -4.0481 4.5912 0.2341

JOB |

Energies

Energy Value Units
SCF Done: -698.596640293 Eh
Zero-point correction 0.375499 Eh
Thermal correction to Energy 0.392879 Eh
Thermal correction to Enthalpy 0.393824 Eh
Thermal correction to Gibbs Free Energy 0.331625 Eh
Sum of electronic and zero-point Energies -698.221142 Eh
Sum of electronic and thermal Energies -698.203761 Eh
Sum of electronic and thermal Enthalpies -698.202817 Eh
Sum of electronic and thermal Free Energies -698.265016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7988 0.8845 1.8218 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5635 -103.0204 -100.4192 3.8895 4.7575 -0.4001

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