GENERAL INFO

Title: 000071160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 4
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: -848.911755572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 -1.2714 0.0671 1.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9549 -107.0609 -121.0747 -1.4239 8.6028 2.9080

JOB |

Energies

Energy Value Units
SCF Done: -848.911776650 Eh
Zero-point correction 0.378791 Eh
Thermal correction to Energy 0.401771 Eh
Thermal correction to Enthalpy 0.402715 Eh
Thermal correction to Gibbs Free Energy 0.323382 Eh
Sum of electronic and zero-point Energies -848.532986 Eh
Sum of electronic and thermal Energies -848.510006 Eh
Sum of electronic and thermal Enthalpies -848.509062 Eh
Sum of electronic and thermal Free Energies -848.588395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0649 1.2725 -0.0009 1.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9934 -107.5075 -120.6109 -1.7806 -8.5690 -3.8043

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