GENERAL INFO

Title: 000074415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42177
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: -848.901819037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0007 0.0592 0.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5823 -122.3155 -107.5766 -20.0391 0.2545 0.1122

JOB |

Energies

Energy Value Units
SCF Done: -848.901817657 Eh
Zero-point correction 0.379797 Eh
Thermal correction to Energy 0.402192 Eh
Thermal correction to Enthalpy 0.403136 Eh
Thermal correction to Gibbs Free Energy 0.323540 Eh
Sum of electronic and zero-point Energies -848.522021 Eh
Sum of electronic and thermal Energies -848.499625 Eh
Sum of electronic and thermal Enthalpies -848.498681 Eh
Sum of electronic and thermal Free Energies -848.578278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0004 0.0592 0.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5638 -122.3341 -107.5767 -20.0238 -0.1438 -0.0782

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