GENERAL INFO

Title: 000075724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.637039823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 0.6673 1.5748 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7639 -73.8005 -74.5468 0.9858 -2.2858 -1.2527

JOB |

Energies

Energy Value Units
SCF Done: -505.637045266 Eh
Zero-point correction 0.281259 Eh
Thermal correction to Energy 0.297280 Eh
Thermal correction to Enthalpy 0.298224 Eh
Thermal correction to Gibbs Free Energy 0.235769 Eh
Sum of electronic and zero-point Energies -505.355786 Eh
Sum of electronic and thermal Energies -505.339765 Eh
Sum of electronic and thermal Enthalpies -505.338821 Eh
Sum of electronic and thermal Free Energies -505.401276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 -0.7343 1.5525 1.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9681 -73.8242 -74.4850 0.9461 2.4236 1.3239

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