GENERAL INFO

Title: 000221927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130368
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: -581.812269187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 -0.0354 -1.7553 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4231 -81.9956 -90.8432 -0.4008 -5.0029 -0.8602

JOB |

Energies

Energy Value Units
SCF Done: -581.812275626 Eh
Zero-point correction 0.296841 Eh
Thermal correction to Energy 0.312216 Eh
Thermal correction to Enthalpy 0.313160 Eh
Thermal correction to Gibbs Free Energy 0.252989 Eh
Sum of electronic and zero-point Energies -581.515435 Eh
Sum of electronic and thermal Energies -581.500060 Eh
Sum of electronic and thermal Enthalpies -581.499116 Eh
Sum of electronic and thermal Free Energies -581.559287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4055 0.0572 1.7548 1.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6166 -82.0234 -90.8489 0.4500 4.5719 -1.0081

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