GENERAL INFO

Title: 000278956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.722350274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5275 -0.3629 2.7374 2.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8904 -82.5438 -91.9406 -0.7784 4.3024 0.4812

JOB |

Energies

Energy Value Units
SCF Done: -581.722333376 Eh
Zero-point correction 0.291036 Eh
Thermal correction to Energy 0.308336 Eh
Thermal correction to Enthalpy 0.309280 Eh
Thermal correction to Gibbs Free Energy 0.244949 Eh
Sum of electronic and zero-point Energies -581.431297 Eh
Sum of electronic and thermal Energies -581.413997 Eh
Sum of electronic and thermal Enthalpies -581.413053 Eh
Sum of electronic and thermal Free Energies -581.477384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 0.7024 -2.7118 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2676 -87.0190 -92.0330 1.9225 -1.2248 4.0000

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