GENERAL INFO

Title: 000062578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44228
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: -695.025262643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 -1.0865 1.0705 1.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0676 -96.3293 -96.3575 4.6031 -4.6718 5.9191

JOB |

Energies

Energy Value Units
SCF Done: -695.025297397 Eh
Zero-point correction 0.307069 Eh
Thermal correction to Energy 0.324424 Eh
Thermal correction to Enthalpy 0.325368 Eh
Thermal correction to Gibbs Free Energy 0.258067 Eh
Sum of electronic and zero-point Energies -694.718228 Eh
Sum of electronic and thermal Energies -694.700873 Eh
Sum of electronic and thermal Enthalpies -694.699929 Eh
Sum of electronic and thermal Free Energies -694.767231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8229 1.0876 1.0849 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6094 -96.4108 -96.4965 4.3642 4.4123 -6.0302

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