GENERAL INFO

Title: 000251317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155122
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: -734.509733793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9604 0.5867 -0.1940 1.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7032 -100.5365 -108.9115 -0.7225 -2.5694 7.0285

JOB |

Energies

Energy Value Units
SCF Done: -734.509564943 Eh
Zero-point correction 0.351550 Eh
Thermal correction to Energy 0.368820 Eh
Thermal correction to Enthalpy 0.369764 Eh
Thermal correction to Gibbs Free Energy 0.305940 Eh
Sum of electronic and zero-point Energies -734.158015 Eh
Sum of electronic and thermal Energies -734.140745 Eh
Sum of electronic and thermal Enthalpies -734.139801 Eh
Sum of electronic and thermal Free Energies -734.203625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9702 -0.4874 -0.3550 1.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2140 -112.1620 -96.9758 -2.5913 2.5005 2.6670

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