GENERAL INFO

Title: 000109183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -700.957064799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 0.2528 -2.4418 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7081 -100.1306 -101.3559 -1.1637 -12.8212 -1.3940

JOB |

Energies

Energy Value Units
SCF Done: -700.957059882 Eh
Zero-point correction 0.415596 Eh
Thermal correction to Energy 0.437748 Eh
Thermal correction to Enthalpy 0.438692 Eh
Thermal correction to Gibbs Free Energy 0.361718 Eh
Sum of electronic and zero-point Energies -700.541464 Eh
Sum of electronic and thermal Energies -700.519312 Eh
Sum of electronic and thermal Enthalpies -700.518368 Eh
Sum of electronic and thermal Free Energies -700.595342 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 -0.3773 -2.4255 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6137 -99.9938 -101.6694 -0.5165 12.9086 1.3934

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