GENERAL INFO

Title: 000139790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74183
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: -429.576734299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3012 -0.6695 0.9191 1.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0900 -67.1583 -65.1764 2.6809 1.1321 1.9483

JOB |

Energies

Energy Value Units
SCF Done: -429.576784211 Eh
Zero-point correction 0.271861 Eh
Thermal correction to Energy 0.285016 Eh
Thermal correction to Enthalpy 0.285960 Eh
Thermal correction to Gibbs Free Energy 0.235077 Eh
Sum of electronic and zero-point Energies -429.304923 Eh
Sum of electronic and thermal Energies -429.291768 Eh
Sum of electronic and thermal Enthalpies -429.290824 Eh
Sum of electronic and thermal Free Energies -429.341707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 0.4839 -1.0422 1.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0544 -66.3823 -65.9931 -2.8456 -0.6083 2.2166

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