GENERAL INFO

Title: 000260960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.456001999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4148 0.7519 0.1382 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4050 -99.8571 -98.9861 1.6949 -4.0472 5.3513

JOB |

Energies

Energy Value Units
SCF Done: -734.455843420 Eh
Zero-point correction 0.347022 Eh
Thermal correction to Energy 0.366303 Eh
Thermal correction to Enthalpy 0.367247 Eh
Thermal correction to Gibbs Free Energy 0.297062 Eh
Sum of electronic and zero-point Energies -734.108821 Eh
Sum of electronic and thermal Energies -734.089541 Eh
Sum of electronic and thermal Enthalpies -734.088597 Eh
Sum of electronic and thermal Free Energies -734.158782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3134 0.6001 0.5451 0.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4422 -94.5130 -103.8794 2.4072 -4.4431 1.3391

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