GENERAL INFO

Title: 000221649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132683
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: -580.846475227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 0.1059 -1.6431 2.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6107 -82.0837 -81.4775 -1.1316 0.8869 0.7236

JOB |

Energies

Energy Value Units
SCF Done: -580.846479190 Eh
Zero-point correction 0.292990 Eh
Thermal correction to Energy 0.306103 Eh
Thermal correction to Enthalpy 0.307048 Eh
Thermal correction to Gibbs Free Energy 0.254942 Eh
Sum of electronic and zero-point Energies -580.553489 Eh
Sum of electronic and thermal Energies -580.540376 Eh
Sum of electronic and thermal Enthalpies -580.539432 Eh
Sum of electronic and thermal Free Energies -580.591537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4283 0.0672 1.6271 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6456 -82.0311 -81.6184 1.1259 0.7623 -0.7705

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