GENERAL INFO

Title: 000102493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -429.580411591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1739 -1.5595 -0.8447 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6988 -71.2164 -65.3657 -0.8620 -0.7911 -2.0024

JOB |

Energies

Energy Value Units
SCF Done: -429.580442097 Eh
Zero-point correction 0.273645 Eh
Thermal correction to Energy 0.287317 Eh
Thermal correction to Enthalpy 0.288262 Eh
Thermal correction to Gibbs Free Energy 0.232935 Eh
Sum of electronic and zero-point Energies -429.306797 Eh
Sum of electronic and thermal Energies -429.293125 Eh
Sum of electronic and thermal Enthalpies -429.292180 Eh
Sum of electronic and thermal Free Energies -429.347507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1504 -1.6284 0.7407 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7126 -71.4350 -65.0951 0.8174 -0.6851 1.5411

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