GENERAL INFO

Title: 000211161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126525
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: -581.819891332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7057 -0.6356 0.1620 1.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3001 -83.5410 -89.2505 4.0121 0.1009 2.9061

JOB |

Energies

Energy Value Units
SCF Done: -581.819931369 Eh
Zero-point correction 0.297001 Eh
Thermal correction to Energy 0.312734 Eh
Thermal correction to Enthalpy 0.313678 Eh
Thermal correction to Gibbs Free Energy 0.253235 Eh
Sum of electronic and zero-point Energies -581.522931 Eh
Sum of electronic and thermal Energies -581.507197 Eh
Sum of electronic and thermal Enthalpies -581.506253 Eh
Sum of electronic and thermal Free Energies -581.566696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6974 -0.6683 -0.1109 1.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2671 -84.0444 -88.7692 -3.9202 0.3977 -3.3411

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