GENERAL INFO

Title: 000140759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72440
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: -428.396094141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 0.9467 -2.6653 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2548 -62.7792 -67.7303 -0.3791 3.9646 1.3361

JOB |

Energies

Energy Value Units
SCF Done: -428.396089616 Eh
Zero-point correction 0.249856 Eh
Thermal correction to Energy 0.263310 Eh
Thermal correction to Enthalpy 0.264254 Eh
Thermal correction to Gibbs Free Energy 0.208558 Eh
Sum of electronic and zero-point Energies -428.146233 Eh
Sum of electronic and thermal Energies -428.132780 Eh
Sum of electronic and thermal Enthalpies -428.131836 Eh
Sum of electronic and thermal Free Energies -428.187532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 0.7644 -2.7252 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4317 -62.6237 -67.7117 -0.1436 4.1388 1.0156

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