GENERAL INFO

Title: 000074917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.840139274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3430 -0.0044 1.7410 1.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6463 -72.2678 -75.8899 -0.1683 -3.5336 0.2065

JOB |

Energies

Energy Value Units
SCF Done: -468.840167379 Eh
Zero-point correction 0.300799 Eh
Thermal correction to Energy 0.315726 Eh
Thermal correction to Enthalpy 0.316670 Eh
Thermal correction to Gibbs Free Energy 0.259287 Eh
Sum of electronic and zero-point Energies -468.539368 Eh
Sum of electronic and thermal Energies -468.524442 Eh
Sum of electronic and thermal Enthalpies -468.523498 Eh
Sum of electronic and thermal Free Energies -468.580880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3533 -0.0073 -1.7390 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5789 -72.2730 -75.9246 -0.0125 -3.5314 -0.0154

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