GENERAL INFO

Title: 000288649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.834819643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 1.5567 0.1766 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5975 -81.4193 -86.6026 -0.4904 -7.4791 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -618.834855122 Eh
Zero-point correction 0.297304 Eh
Thermal correction to Energy 0.311944 Eh
Thermal correction to Enthalpy 0.312888 Eh
Thermal correction to Gibbs Free Energy 0.255230 Eh
Sum of electronic and zero-point Energies -618.537551 Eh
Sum of electronic and thermal Energies -618.522912 Eh
Sum of electronic and thermal Enthalpies -618.521967 Eh
Sum of electronic and thermal Free Energies -618.579625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -1.5574 -0.1851 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4013 -81.7086 -86.8161 0.4486 7.3665 0.5764

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