GENERAL INFO

Title: 000076005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47588
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: -468.829569407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 -0.5331 -1.5739 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7094 -69.1483 -72.7254 1.6617 3.4825 5.1977

JOB |

Energies

Energy Value Units
SCF Done: -468.829554415 Eh
Zero-point correction 0.301297 Eh
Thermal correction to Energy 0.316432 Eh
Thermal correction to Enthalpy 0.317376 Eh
Thermal correction to Gibbs Free Energy 0.257991 Eh
Sum of electronic and zero-point Energies -468.528257 Eh
Sum of electronic and thermal Energies -468.513123 Eh
Sum of electronic and thermal Enthalpies -468.512178 Eh
Sum of electronic and thermal Free Energies -468.571563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 0.5379 -1.5715 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7365 -69.0103 -72.8556 1.6473 -3.3946 -5.2564

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