GENERAL INFO

Title: 000185984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.112087541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 0.3507 -1.9097 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8539 -54.6988 -56.0285 4.1338 -7.2408 -3.7383

JOB |

Energies

Energy Value Units
SCF Done: -389.112087325 Eh
Zero-point correction 0.221906 Eh
Thermal correction to Energy 0.234015 Eh
Thermal correction to Enthalpy 0.234959 Eh
Thermal correction to Gibbs Free Energy 0.182634 Eh
Sum of electronic and zero-point Energies -388.890182 Eh
Sum of electronic and thermal Energies -388.878073 Eh
Sum of electronic and thermal Enthalpies -388.877128 Eh
Sum of electronic and thermal Free Energies -388.929454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 -0.3512 1.9096 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8453 -54.7093 -56.0480 -4.1582 7.3817 -3.7054

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