GENERAL INFO

Title: 000231048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140390
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: -695.000336478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8345 -2.2133 0.9920 2.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4874 -99.8468 -98.3023 2.3413 -3.5191 5.5662

JOB |

Energies

Energy Value Units
SCF Done: -695.000382621 Eh
Zero-point correction 0.309497 Eh
Thermal correction to Energy 0.324597 Eh
Thermal correction to Enthalpy 0.325541 Eh
Thermal correction to Gibbs Free Energy 0.267945 Eh
Sum of electronic and zero-point Energies -694.690886 Eh
Sum of electronic and thermal Energies -694.675785 Eh
Sum of electronic and thermal Enthalpies -694.674841 Eh
Sum of electronic and thermal Free Energies -694.732438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9991 2.2117 0.8298 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9086 -99.9939 -97.5476 3.1016 3.7097 -5.0876

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