GENERAL INFO

Title: 000175498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107118
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: -699.750942820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8000 -1.2484 1.2473 2.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8075 -100.5576 -96.7383 -1.0059 4.8599 1.4656

JOB |

Energies

Energy Value Units
SCF Done: -699.750917094 Eh
Zero-point correction 0.392632 Eh
Thermal correction to Energy 0.414231 Eh
Thermal correction to Enthalpy 0.415175 Eh
Thermal correction to Gibbs Free Energy 0.336403 Eh
Sum of electronic and zero-point Energies -699.358285 Eh
Sum of electronic and thermal Energies -699.336686 Eh
Sum of electronic and thermal Enthalpies -699.335742 Eh
Sum of electronic and thermal Free Energies -699.414514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9184 1.5182 -0.6078 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6626 -100.9977 -95.6384 2.2949 -3.0773 -0.4111

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