GENERAL INFO

Title: 000108357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86048
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: -581.772638884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2932 1.2954 -2.6613 2.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6146 -86.0562 -89.9164 -7.4104 10.2408 2.3406

JOB |

Energies

Energy Value Units
SCF Done: -581.772653056 Eh
Zero-point correction 0.292717 Eh
Thermal correction to Energy 0.309207 Eh
Thermal correction to Enthalpy 0.310152 Eh
Thermal correction to Gibbs Free Energy 0.247317 Eh
Sum of electronic and zero-point Energies -581.479936 Eh
Sum of electronic and thermal Energies -581.463446 Eh
Sum of electronic and thermal Enthalpies -581.462501 Eh
Sum of electronic and thermal Free Energies -581.525336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2392 1.4358 2.5934 2.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8549 -87.0532 -88.3035 7.6336 9.9739 -2.5186

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