GENERAL INFO

Title: 000298272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O5
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: -806.255048727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 -1.5764 2.6628 3.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7614 -106.3794 -93.3377 -9.3488 -1.0516 -5.4242

JOB |

Energies

Energy Value Units
SCF Done: -806.254968565 Eh
Zero-point correction 0.302305 Eh
Thermal correction to Energy 0.319380 Eh
Thermal correction to Enthalpy 0.320325 Eh
Thermal correction to Gibbs Free Energy 0.259360 Eh
Sum of electronic and zero-point Energies -805.952664 Eh
Sum of electronic and thermal Energies -805.935588 Eh
Sum of electronic and thermal Enthalpies -805.934644 Eh
Sum of electronic and thermal Free Energies -805.995608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -1.4901 -2.7328 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6803 -110.8989 -92.9824 -0.4561 1.7650 4.6842

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