GENERAL INFO

Title: 000062699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 3
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: -774.936244311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3495 2.1373 -2.0423 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9539 -109.8575 -107.2306 -12.8444 14.2346 1.3371

JOB |

Energies

Energy Value Units
SCF Done: -774.936233698 Eh
Zero-point correction 0.398062 Eh
Thermal correction to Energy 0.420679 Eh
Thermal correction to Enthalpy 0.421623 Eh
Thermal correction to Gibbs Free Energy 0.341325 Eh
Sum of electronic and zero-point Energies -774.538171 Eh
Sum of electronic and thermal Energies -774.515555 Eh
Sum of electronic and thermal Enthalpies -774.514611 Eh
Sum of electronic and thermal Free Energies -774.594909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3470 -2.1586 -2.0214 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8576 -109.9490 -107.1418 -13.0810 -14.2385 -1.3091

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