GENERAL INFO

Title: 000109263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85451
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: -620.968357146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 -1.8954 -0.7824 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8848 -89.8270 -91.3748 -1.9029 -0.3817 -3.9496

JOB |

Energies

Energy Value Units
SCF Done: -620.968404356 Eh
Zero-point correction 0.323697 Eh
Thermal correction to Energy 0.339747 Eh
Thermal correction to Enthalpy 0.340691 Eh
Thermal correction to Gibbs Free Energy 0.281269 Eh
Sum of electronic and zero-point Energies -620.644707 Eh
Sum of electronic and thermal Energies -620.628657 Eh
Sum of electronic and thermal Enthalpies -620.627713 Eh
Sum of electronic and thermal Free Energies -620.687136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8796 -3.0194 -0.6836 4.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9604 -93.2688 -91.4277 -6.8850 1.2590 -3.7547

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