GENERAL INFO

Title: 000096189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64579
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: -848.925327119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4269 1.0325 1.3722 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4147 -104.2783 -110.8736 -5.0201 -4.8724 -3.3644

JOB |

Energies

Energy Value Units
SCF Done: -848.925269422 Eh
Zero-point correction 0.379551 Eh
Thermal correction to Energy 0.401323 Eh
Thermal correction to Enthalpy 0.402267 Eh
Thermal correction to Gibbs Free Energy 0.326512 Eh
Sum of electronic and zero-point Energies -848.545719 Eh
Sum of electronic and thermal Energies -848.523947 Eh
Sum of electronic and thermal Enthalpies -848.523002 Eh
Sum of electronic and thermal Free Energies -848.598758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4528 -1.0280 1.3098 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7532 -104.5979 -110.3361 -5.2660 4.5776 3.8026

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