GENERAL INFO

Title: 000250416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156251
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: -581.808193031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4997 -1.5171 -0.4786 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3288 -75.8613 -89.0330 -3.2438 -2.8250 2.3645

JOB |

Energies

Energy Value Units
SCF Done: -581.808208122 Eh
Zero-point correction 0.297211 Eh
Thermal correction to Energy 0.312863 Eh
Thermal correction to Enthalpy 0.313807 Eh
Thermal correction to Gibbs Free Energy 0.252960 Eh
Sum of electronic and zero-point Energies -581.510997 Eh
Sum of electronic and thermal Energies -581.495345 Eh
Sum of electronic and thermal Enthalpies -581.494401 Eh
Sum of electronic and thermal Free Energies -581.555248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 1.4869 -0.4024 1.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3036 -76.5804 -89.3483 -4.3762 2.7948 -1.3459

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