GENERAL INFO

Title: 000061097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45107
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: -505.663800571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0077 2.7873 0.4225 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3952 -80.3494 -73.1003 -18.7942 -1.2959 0.4231

JOB |

Energies

Energy Value Units
SCF Done: -505.663807827 Eh
Zero-point correction 0.281811 Eh
Thermal correction to Energy 0.297640 Eh
Thermal correction to Enthalpy 0.298584 Eh
Thermal correction to Gibbs Free Energy 0.235167 Eh
Sum of electronic and zero-point Energies -505.381997 Eh
Sum of electronic and thermal Energies -505.366168 Eh
Sum of electronic and thermal Enthalpies -505.365224 Eh
Sum of electronic and thermal Free Energies -505.428641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9844 -2.7999 -0.3931 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1030 -80.6811 -73.1157 18.8713 1.1132 0.4660

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