GENERAL INFO

Title: 000221918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.429717391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8370 -2.3069 1.0193 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9838 -95.5924 -97.4461 3.8585 -3.3958 1.2235

JOB |

Energies

Energy Value Units
SCF Done: -696.429643769 Eh
Zero-point correction 0.342661 Eh
Thermal correction to Energy 0.361549 Eh
Thermal correction to Enthalpy 0.362493 Eh
Thermal correction to Gibbs Free Energy 0.291146 Eh
Sum of electronic and zero-point Energies -696.086983 Eh
Sum of electronic and thermal Energies -696.068095 Eh
Sum of electronic and thermal Enthalpies -696.067151 Eh
Sum of electronic and thermal Free Energies -696.138498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2990 1.7587 -1.9703 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8839 -94.4867 -99.5378 3.6712 2.3860 2.1064

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