GENERAL INFO

Title: 000229707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.028945826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2863 0.2013 -1.9473 1.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0424 -98.2406 -97.9408 5.9520 0.0627 1.6465

JOB |

Energies

Energy Value Units
SCF Done: -695.028890921 Eh
Zero-point correction 0.306427 Eh
Thermal correction to Energy 0.323634 Eh
Thermal correction to Enthalpy 0.324578 Eh
Thermal correction to Gibbs Free Energy 0.260113 Eh
Sum of electronic and zero-point Energies -694.722464 Eh
Sum of electronic and thermal Energies -694.705257 Eh
Sum of electronic and thermal Enthalpies -694.704313 Eh
Sum of electronic and thermal Free Energies -694.768778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3366 -1.5175 -1.2239 1.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1082 -96.6241 -100.5073 2.6321 -4.0249 -0.3089

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