GENERAL INFO

Title: 000093849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64869
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: -621.029170831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 -0.8352 2.3143 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0386 -92.3249 -96.9043 1.6696 -3.6178 1.4152

JOB |

Energies

Energy Value Units
SCF Done: -621.029187107 Eh
Zero-point correction 0.322386 Eh
Thermal correction to Energy 0.339795 Eh
Thermal correction to Enthalpy 0.340739 Eh
Thermal correction to Gibbs Free Energy 0.275850 Eh
Sum of electronic and zero-point Energies -620.706801 Eh
Sum of electronic and thermal Energies -620.689392 Eh
Sum of electronic and thermal Enthalpies -620.688448 Eh
Sum of electronic and thermal Free Energies -620.753337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5269 0.8688 2.2387 2.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7254 -92.5908 -97.1313 1.1634 2.9602 -1.8327

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