GENERAL INFO

Title: 000238279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145668
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: -695.003666654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7742 0.1107 -0.2547 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1264 -94.3409 -92.8427 2.3035 -2.4326 -0.3393

JOB |

Energies

Energy Value Units
SCF Done: -695.003503224 Eh
Zero-point correction 0.307794 Eh
Thermal correction to Energy 0.323792 Eh
Thermal correction to Enthalpy 0.324737 Eh
Thermal correction to Gibbs Free Energy 0.262140 Eh
Sum of electronic and zero-point Energies -694.695709 Eh
Sum of electronic and thermal Energies -694.679711 Eh
Sum of electronic and thermal Enthalpies -694.678767 Eh
Sum of electronic and thermal Free Energies -694.741364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7735 -0.0702 -0.2790 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9898 -94.4038 -92.7428 1.8617 2.8290 0.0705

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