GENERAL INFO

Title: 000007634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -508.086037164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5034 -1.7633 -0.6571 1.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5682 -83.2951 -77.2384 5.1040 1.3006 -4.0906

JOB |

Energies

Energy Value Units
SCF Done: -508.086015281 Eh
Zero-point correction 0.328890 Eh
Thermal correction to Energy 0.345300 Eh
Thermal correction to Enthalpy 0.346244 Eh
Thermal correction to Gibbs Free Energy 0.284062 Eh
Sum of electronic and zero-point Energies -507.757125 Eh
Sum of electronic and thermal Energies -507.740715 Eh
Sum of electronic and thermal Enthalpies -507.739771 Eh
Sum of electronic and thermal Free Energies -507.801953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 1.7116 -0.7648 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4109 -83.0426 -77.6319 4.9180 -1.5560 4.3268

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