GENERAL INFO

Title: 000076915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48436
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: -694.978910043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4993 -5.9323 0.0157 6.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6783 -112.5910 -97.0425 -6.9951 0.0095 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -694.978934734 Eh
Zero-point correction 0.303626 Eh
Thermal correction to Energy 0.321341 Eh
Thermal correction to Enthalpy 0.322285 Eh
Thermal correction to Gibbs Free Energy 0.259470 Eh
Sum of electronic and zero-point Energies -694.675309 Eh
Sum of electronic and thermal Energies -694.657594 Eh
Sum of electronic and thermal Enthalpies -694.656650 Eh
Sum of electronic and thermal Free Energies -694.719464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3563 -6.0142 0.0029 6.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4120 -113.9309 -97.0424 -6.8443 -0.0032 0.0131

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