GENERAL INFO

Title: 000093952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64792
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: -621.012057667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 -2.2454 -1.8214 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8292 -96.9250 -91.3877 10.2092 6.3763 -2.9006

JOB |

Energies

Energy Value Units
SCF Done: -621.012045959 Eh
Zero-point correction 0.321348 Eh
Thermal correction to Energy 0.338756 Eh
Thermal correction to Enthalpy 0.339700 Eh
Thermal correction to Gibbs Free Energy 0.275783 Eh
Sum of electronic and zero-point Energies -620.690698 Eh
Sum of electronic and thermal Energies -620.673290 Eh
Sum of electronic and thermal Enthalpies -620.672346 Eh
Sum of electronic and thermal Free Energies -620.736263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 2.2830 -1.7882 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2362 -97.6841 -91.0362 10.0511 -6.0776 2.8311

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