GENERAL INFO

Title: 000102981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83914
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: -389.112513334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7071 -1.6901 -0.4762 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5416 -56.2643 -55.1558 -0.6636 -1.6792 -2.7399

JOB |

Energies

Energy Value Units
SCF Done: -389.112474675 Eh
Zero-point correction 0.220527 Eh
Thermal correction to Energy 0.232361 Eh
Thermal correction to Enthalpy 0.233305 Eh
Thermal correction to Gibbs Free Energy 0.183723 Eh
Sum of electronic and zero-point Energies -388.891947 Eh
Sum of electronic and thermal Energies -388.880113 Eh
Sum of electronic and thermal Enthalpies -388.879169 Eh
Sum of electronic and thermal Free Energies -388.928751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6558 -1.7459 -0.3242 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5834 -56.8573 -54.6434 -1.0839 -1.4342 -2.5912

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