GENERAL INFO

Title: 000220547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.170310921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 -0.9119 -0.1260 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3200 -86.6523 -98.4827 4.1466 -1.4835 -0.2939

JOB |

Energies

Energy Value Units
SCF Done: -731.170242883 Eh
Zero-point correction 0.296689 Eh
Thermal correction to Energy 0.314748 Eh
Thermal correction to Enthalpy 0.315692 Eh
Thermal correction to Gibbs Free Energy 0.248359 Eh
Sum of electronic and zero-point Energies -730.873554 Eh
Sum of electronic and thermal Energies -730.855495 Eh
Sum of electronic and thermal Enthalpies -730.854551 Eh
Sum of electronic and thermal Free Energies -730.921884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8524 -0.9996 0.1917 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6060 -87.7565 -98.4526 -4.4954 -1.2519 -0.5005

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