GENERAL INFO

Title: 000285097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178302
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: -580.865951066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0848 -3.4698 1.3628 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6467 -82.6226 -79.2774 -14.0148 6.1257 2.2772

JOB |

Energies

Energy Value Units
SCF Done: -580.865874609 Eh
Zero-point correction 0.289489 Eh
Thermal correction to Energy 0.304843 Eh
Thermal correction to Enthalpy 0.305787 Eh
Thermal correction to Gibbs Free Energy 0.244942 Eh
Sum of electronic and zero-point Energies -580.576385 Eh
Sum of electronic and thermal Energies -580.561031 Eh
Sum of electronic and thermal Enthalpies -580.560087 Eh
Sum of electronic and thermal Free Energies -580.620932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0912 3.0625 2.1126 5.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9939 -82.5141 -79.3873 13.4397 8.4591 -2.3759

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