GENERAL INFO

Title: 000039749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26038
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: -389.111037381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 0.0427 -1.7794 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1441 -56.5228 -58.7814 -0.3438 -6.5085 2.9585

JOB |

Energies

Energy Value Units
SCF Done: -389.111044602 Eh
Zero-point correction 0.221770 Eh
Thermal correction to Energy 0.234029 Eh
Thermal correction to Enthalpy 0.234973 Eh
Thermal correction to Gibbs Free Energy 0.181719 Eh
Sum of electronic and zero-point Energies -388.889275 Eh
Sum of electronic and thermal Energies -388.877016 Eh
Sum of electronic and thermal Enthalpies -388.876071 Eh
Sum of electronic and thermal Free Energies -388.929326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.0248 1.7801 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9616 -56.4411 -59.0943 0.5588 -6.3681 -3.1331

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