GENERAL INFO

Title: 000064916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.053632896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0927 1.2386 0.5485 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1163 -102.3566 -86.4190 -5.1500 2.0026 0.9480

JOB |

Energies

Energy Value Units
SCF Done: -621.053613180 Eh
Zero-point correction 0.325673 Eh
Thermal correction to Energy 0.342488 Eh
Thermal correction to Enthalpy 0.343432 Eh
Thermal correction to Gibbs Free Energy 0.279054 Eh
Sum of electronic and zero-point Energies -620.727941 Eh
Sum of electronic and thermal Energies -620.711125 Eh
Sum of electronic and thermal Enthalpies -620.710181 Eh
Sum of electronic and thermal Free Energies -620.774559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0518 -1.0154 0.9441 1.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2745 -101.3895 -87.6409 -4.8555 -0.4780 4.3399

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