GENERAL INFO

Title: 000293129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.233481028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1644 0.1948 -0.1460 1.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3050 -89.8981 -104.1058 1.0669 1.6358 -1.3093

JOB |

Energies

Energy Value Units
SCF Done: -769.233594041 Eh
Zero-point correction 0.304469 Eh
Thermal correction to Energy 0.321504 Eh
Thermal correction to Enthalpy 0.322448 Eh
Thermal correction to Gibbs Free Energy 0.259450 Eh
Sum of electronic and zero-point Energies -768.929125 Eh
Sum of electronic and thermal Energies -768.912090 Eh
Sum of electronic and thermal Enthalpies -768.911146 Eh
Sum of electronic and thermal Free Energies -768.974144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 -0.2979 0.1435 1.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3571 -89.9648 -104.1694 -1.3658 -1.8580 0.0078

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