GENERAL INFO

Title: 000286317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178592
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: -694.990784209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 -2.8379 -0.5638 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5356 -89.2768 -95.1365 -3.1897 1.4057 3.1094

JOB |

Energies

Energy Value Units
SCF Done: -694.990784700 Eh
Zero-point correction 0.310024 Eh
Thermal correction to Energy 0.325585 Eh
Thermal correction to Enthalpy 0.326529 Eh
Thermal correction to Gibbs Free Energy 0.267419 Eh
Sum of electronic and zero-point Energies -694.680761 Eh
Sum of electronic and thermal Energies -694.665200 Eh
Sum of electronic and thermal Enthalpies -694.664256 Eh
Sum of electronic and thermal Free Energies -694.723365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 2.7830 0.7490 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2775 -90.1086 -94.7278 3.5538 -1.0614 3.4006

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