GENERAL INFO

Title: 000228737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142139
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: -580.873031366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9478 1.4304 -0.8755 1.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2923 -84.2261 -80.4235 3.3421 -2.2997 2.7708

JOB |

Energies

Energy Value Units
SCF Done: -580.873004529 Eh
Zero-point correction 0.290830 Eh
Thermal correction to Energy 0.305691 Eh
Thermal correction to Enthalpy 0.306635 Eh
Thermal correction to Gibbs Free Energy 0.246096 Eh
Sum of electronic and zero-point Energies -580.582174 Eh
Sum of electronic and thermal Energies -580.567314 Eh
Sum of electronic and thermal Enthalpies -580.566369 Eh
Sum of electronic and thermal Free Energies -580.626908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9300 0.7183 -1.5266 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1932 -80.4824 -84.2718 1.5541 -3.6159 2.8038

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