GENERAL INFO

Title: 000021460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14304
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: -389.104047420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4475 -1.7457 0.0636 2.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9929 -56.4547 -58.9189 -4.3305 0.2127 -0.0429

JOB |

Energies

Energy Value Units
SCF Done: -389.104048531 Eh
Zero-point correction 0.222026 Eh
Thermal correction to Energy 0.234153 Eh
Thermal correction to Enthalpy 0.235097 Eh
Thermal correction to Gibbs Free Energy 0.182460 Eh
Sum of electronic and zero-point Energies -388.882023 Eh
Sum of electronic and thermal Energies -388.869896 Eh
Sum of electronic and thermal Enthalpies -388.868952 Eh
Sum of electronic and thermal Free Energies -388.921589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4369 1.7555 -0.0061 2.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2728 -56.5685 -58.9181 4.5898 -0.0319 -0.0544

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