GENERAL INFO

Title: 000230538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O
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: -429.587949996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2625 0.2617 1.5998 1.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0132 -63.3042 -68.0227 -1.0376 -1.3127 -3.4794

JOB |

Energies

Energy Value Units
SCF Done: -429.587918698 Eh
Zero-point correction 0.272407 Eh
Thermal correction to Energy 0.285963 Eh
Thermal correction to Enthalpy 0.286907 Eh
Thermal correction to Gibbs Free Energy 0.233558 Eh
Sum of electronic and zero-point Energies -429.315512 Eh
Sum of electronic and thermal Energies -429.301956 Eh
Sum of electronic and thermal Enthalpies -429.301011 Eh
Sum of electronic and thermal Free Energies -429.354360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 0.3274 1.5892 1.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0495 -63.5507 -67.7444 -0.9052 -1.3746 -3.6133

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