GENERAL INFO

Title: 000013860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.923774965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5211 -1.2567 1.3871 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2166 -55.1040 -54.1172 3.4591 -5.6875 0.6950

JOB |

Energies

Energy Value Units
SCF Done: -387.923793240 Eh
Zero-point correction 0.203391 Eh
Thermal correction to Energy 0.212764 Eh
Thermal correction to Enthalpy 0.213709 Eh
Thermal correction to Gibbs Free Energy 0.169314 Eh
Sum of electronic and zero-point Energies -387.720402 Eh
Sum of electronic and thermal Energies -387.711029 Eh
Sum of electronic and thermal Enthalpies -387.710085 Eh
Sum of electronic and thermal Free Energies -387.754479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4924 1.2441 1.4087 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8949 -55.1037 -54.3837 3.2905 5.8177 -0.7890

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