GENERAL INFO

Title: 000274494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.808789423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3299 -0.3042 1.9047 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3999 -79.6184 -84.5253 0.9004 0.5315 -3.7454

JOB |

Energies

Energy Value Units
SCF Done: -580.808782817 Eh
Zero-point correction 0.289358 Eh
Thermal correction to Energy 0.304522 Eh
Thermal correction to Enthalpy 0.305466 Eh
Thermal correction to Gibbs Free Energy 0.245792 Eh
Sum of electronic and zero-point Energies -580.519425 Eh
Sum of electronic and thermal Energies -580.504261 Eh
Sum of electronic and thermal Enthalpies -580.503317 Eh
Sum of electronic and thermal Free Energies -580.562991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3231 1.1826 -1.5332 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0203 -77.6480 -86.6634 -0.6022 -0.4166 -0.1555

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