GENERAL INFO

Title: 000278534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -694.042636729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -1.1310 -2.0504 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2340 -99.7748 -93.2831 -2.2772 0.2683 -6.8365

JOB |

Energies

Energy Value Units
SCF Done: -694.042651168 Eh
Zero-point correction 0.295928 Eh
Thermal correction to Energy 0.314430 Eh
Thermal correction to Enthalpy 0.315375 Eh
Thermal correction to Gibbs Free Energy 0.245844 Eh
Sum of electronic and zero-point Energies -693.746723 Eh
Sum of electronic and thermal Energies -693.728221 Eh
Sum of electronic and thermal Enthalpies -693.727277 Eh
Sum of electronic and thermal Free Energies -693.796807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 2.0347 1.1538 2.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7447 -91.3614 -100.0122 1.4736 -3.3291 -7.0194

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