GENERAL INFO

Title: 000092607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59883
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: -621.027945547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6173 -2.5516 -0.5284 3.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3312 -98.2949 -92.4366 -6.6177 -1.2342 -2.7853

JOB |

Energies

Energy Value Units
SCF Done: -621.027927733 Eh
Zero-point correction 0.322074 Eh
Thermal correction to Energy 0.339277 Eh
Thermal correction to Enthalpy 0.340221 Eh
Thermal correction to Gibbs Free Energy 0.276734 Eh
Sum of electronic and zero-point Energies -620.705853 Eh
Sum of electronic and thermal Energies -620.688651 Eh
Sum of electronic and thermal Enthalpies -620.687707 Eh
Sum of electronic and thermal Free Energies -620.751194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5370 2.6484 -0.4334 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2025 -98.8723 -92.3604 -6.6279 1.2366 2.7856

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