GENERAL INFO

Title: 000211162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126524
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: -581.818725203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8658 -0.2458 -0.2950 1.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6137 -84.8759 -89.2353 -0.9671 3.3485 -1.5053

JOB |

Energies

Energy Value Units
SCF Done: -581.818670286 Eh
Zero-point correction 0.296116 Eh
Thermal correction to Energy 0.311256 Eh
Thermal correction to Enthalpy 0.312200 Eh
Thermal correction to Gibbs Free Energy 0.253510 Eh
Sum of electronic and zero-point Energies -581.522554 Eh
Sum of electronic and thermal Energies -581.507414 Eh
Sum of electronic and thermal Enthalpies -581.506470 Eh
Sum of electronic and thermal Free Energies -581.565161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8644 0.2889 -0.2635 1.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8012 -85.1263 -88.9889 -0.5414 -3.4096 1.7748

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