GENERAL INFO

Title: 000020739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.396282644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1347 1.3824 -0.9040 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0917 -63.2426 -63.6756 6.3811 -3.3396 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -428.396279001 Eh
Zero-point correction 0.253383 Eh
Thermal correction to Energy 0.264790 Eh
Thermal correction to Enthalpy 0.265734 Eh
Thermal correction to Gibbs Free Energy 0.216842 Eh
Sum of electronic and zero-point Energies -428.142896 Eh
Sum of electronic and thermal Energies -428.131489 Eh
Sum of electronic and thermal Enthalpies -428.130545 Eh
Sum of electronic and thermal Free Energies -428.179437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1176 1.3913 0.9116 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9902 -63.3244 -63.7534 -6.4547 -3.3913 0.0592

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