GENERAL INFO

Title: 000031139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20383
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: -387.935659814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6046 -2.0817 0.5941 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8375 -55.4987 -56.7479 7.5025 -1.2536 1.0075

JOB |

Energies

Energy Value Units
SCF Done: -387.935664819 Eh
Zero-point correction 0.198653 Eh
Thermal correction to Energy 0.210437 Eh
Thermal correction to Enthalpy 0.211381 Eh
Thermal correction to Gibbs Free Energy 0.159365 Eh
Sum of electronic and zero-point Energies -387.737011 Eh
Sum of electronic and thermal Energies -387.725228 Eh
Sum of electronic and thermal Enthalpies -387.724284 Eh
Sum of electronic and thermal Free Energies -387.776300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6054 -2.0773 0.6061 3.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2218 -55.4883 -56.7261 7.6440 -1.3814 0.8259

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