GENERAL INFO

Title: 000273553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170487
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: -695.016167124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 0.2735 -4.9547 5.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6227 -103.4862 -105.2344 5.4945 4.8965 -1.6838

JOB |

Energies

Energy Value Units
SCF Done: -695.016299834 Eh
Zero-point correction 0.310261 Eh
Thermal correction to Energy 0.325022 Eh
Thermal correction to Enthalpy 0.325966 Eh
Thermal correction to Gibbs Free Energy 0.269233 Eh
Sum of electronic and zero-point Energies -694.706038 Eh
Sum of electronic and thermal Energies -694.691278 Eh
Sum of electronic and thermal Enthalpies -694.690334 Eh
Sum of electronic and thermal Free Energies -694.747067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0115 -0.3456 -4.9222 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1269 -103.9911 -105.5770 4.4177 -5.2597 1.8744

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