GENERAL INFO

Title: 000163400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.749339743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9598 1.3020 0.2027 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1627 -102.0217 -99.6294 0.0047 -0.0211 0.5542

JOB |

Energies

Energy Value Units
SCF Done: -699.749279120 Eh
Zero-point correction 0.391178 Eh
Thermal correction to Energy 0.412605 Eh
Thermal correction to Enthalpy 0.413550 Eh
Thermal correction to Gibbs Free Energy 0.338833 Eh
Sum of electronic and zero-point Energies -699.358101 Eh
Sum of electronic and thermal Energies -699.336674 Eh
Sum of electronic and thermal Enthalpies -699.335729 Eh
Sum of electronic and thermal Free Energies -699.410447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0004 1.0651 -0.6641 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1555 -100.5642 -100.9819 0.2318 0.1397 1.2478

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