GENERAL INFO

Title: 000107068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -695.005268971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1322 -1.3595 0.2322 1.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6586 -97.8279 -93.3695 -8.9680 -0.0057 0.1109

JOB |

Energies

Energy Value Units
SCF Done: -695.005248663 Eh
Zero-point correction 0.309539 Eh
Thermal correction to Energy 0.323818 Eh
Thermal correction to Enthalpy 0.324762 Eh
Thermal correction to Gibbs Free Energy 0.267945 Eh
Sum of electronic and zero-point Energies -694.695709 Eh
Sum of electronic and thermal Energies -694.681431 Eh
Sum of electronic and thermal Enthalpies -694.680487 Eh
Sum of electronic and thermal Free Energies -694.737304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0917 -1.4125 0.0265 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8383 -98.3051 -93.5298 8.6435 -1.5743 0.8874

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