GENERAL INFO

Title: 000143461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77921
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: -387.876581090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1648 -0.3773 -1.3390 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1630 -55.8321 -54.4928 -0.5527 3.0900 -3.1145

JOB |

Energies

Energy Value Units
SCF Done: -387.876571826 Eh
Zero-point correction 0.198473 Eh
Thermal correction to Energy 0.209603 Eh
Thermal correction to Enthalpy 0.210547 Eh
Thermal correction to Gibbs Free Energy 0.161293 Eh
Sum of electronic and zero-point Energies -387.678099 Eh
Sum of electronic and thermal Energies -387.666969 Eh
Sum of electronic and thermal Enthalpies -387.666025 Eh
Sum of electronic and thermal Free Energies -387.715278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2021 -0.2474 1.3363 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0726 -55.1113 -55.4546 0.6745 2.6079 2.9361

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