GENERAL INFO

Title: 000090389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.781496192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 -0.2439 -2.9265 3.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0038 -85.2552 -89.2408 1.5635 12.5166 0.0701

JOB |

Energies

Energy Value Units
SCF Done: -581.781465299 Eh
Zero-point correction 0.294036 Eh
Thermal correction to Energy 0.310096 Eh
Thermal correction to Enthalpy 0.311040 Eh
Thermal correction to Gibbs Free Energy 0.250836 Eh
Sum of electronic and zero-point Energies -581.487430 Eh
Sum of electronic and thermal Energies -581.471370 Eh
Sum of electronic and thermal Enthalpies -581.470426 Eh
Sum of electronic and thermal Free Energies -581.530630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7893 0.3969 -2.9181 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9004 -85.3547 -89.4162 1.8833 -12.5377 0.3622

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