GENERAL INFO

Title: 000031458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 3
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: -734.436941094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1937 -0.5265 0.0370 3.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8551 -96.0824 -100.3562 -1.6781 0.5443 1.7486

JOB |

Energies

Energy Value Units
SCF Done: -734.436931785 Eh
Zero-point correction 0.348389 Eh
Thermal correction to Energy 0.366565 Eh
Thermal correction to Enthalpy 0.367510 Eh
Thermal correction to Gibbs Free Energy 0.302300 Eh
Sum of electronic and zero-point Energies -734.088543 Eh
Sum of electronic and thermal Energies -734.070366 Eh
Sum of electronic and thermal Enthalpies -734.069422 Eh
Sum of electronic and thermal Free Energies -734.134632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1594 0.7000 -0.0768 3.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5213 -95.6180 -100.6229 1.3869 -0.8793 1.2865

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