GENERAL INFO

Title: 000106187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86486
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: -428.376844489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4781 0.8948 1.5171 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7000 -62.5876 -65.3424 -4.1228 -4.6305 -0.4850

JOB |

Energies

Energy Value Units
SCF Done: -428.376854087 Eh
Zero-point correction 0.256200 Eh
Thermal correction to Energy 0.266551 Eh
Thermal correction to Enthalpy 0.267495 Eh
Thermal correction to Gibbs Free Energy 0.221661 Eh
Sum of electronic and zero-point Energies -428.120654 Eh
Sum of electronic and thermal Energies -428.110303 Eh
Sum of electronic and thermal Enthalpies -428.109359 Eh
Sum of electronic and thermal Free Energies -428.155193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4657 0.9040 1.5156 1.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5759 -62.7027 -65.3485 -4.1351 -4.5989 -0.5570

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