GENERAL INFO

Title: 000139142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71505
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: -387.925594057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -0.4411 -1.4757 1.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9610 -55.5603 -56.7299 -1.9176 -2.5658 -0.6809

JOB |

Energies

Energy Value Units
SCF Done: -387.925603469 Eh
Zero-point correction 0.205112 Eh
Thermal correction to Energy 0.213450 Eh
Thermal correction to Enthalpy 0.214394 Eh
Thermal correction to Gibbs Free Energy 0.172304 Eh
Sum of electronic and zero-point Energies -387.720491 Eh
Sum of electronic and thermal Energies -387.712154 Eh
Sum of electronic and thermal Enthalpies -387.711210 Eh
Sum of electronic and thermal Free Energies -387.753300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 0.3680 1.4956 1.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8750 -55.5648 -56.8551 1.7316 2.5560 -0.7098

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