GENERAL INFO

Title: 000289152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.054973725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1923 -1.1235 2.9064 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6842 -89.6175 -100.2572 1.9601 -5.5290 2.6032

JOB |

Energies

Energy Value Units
SCF Done: -621.055057266 Eh
Zero-point correction 0.328624 Eh
Thermal correction to Energy 0.342812 Eh
Thermal correction to Enthalpy 0.343756 Eh
Thermal correction to Gibbs Free Energy 0.290003 Eh
Sum of electronic and zero-point Energies -620.726434 Eh
Sum of electronic and thermal Energies -620.712245 Eh
Sum of electronic and thermal Enthalpies -620.711301 Eh
Sum of electronic and thermal Free Energies -620.765054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1926 -1.0489 -2.9341 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7561 -89.3891 -100.5953 -1.7610 -5.6594 -2.2937

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