GENERAL INFO

Title: 000196816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 5
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: -765.813358367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 0.2179 2.5436 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4787 -87.0519 -92.8823 -8.0299 0.2070 2.4871

JOB |

Energies

Energy Value Units
SCF Done: -765.813386611 Eh
Zero-point correction 0.252184 Eh
Thermal correction to Energy 0.267749 Eh
Thermal correction to Enthalpy 0.268693 Eh
Thermal correction to Gibbs Free Energy 0.210942 Eh
Sum of electronic and zero-point Energies -765.561203 Eh
Sum of electronic and thermal Energies -765.545638 Eh
Sum of electronic and thermal Enthalpies -765.544694 Eh
Sum of electronic and thermal Free Energies -765.602445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7318 0.4985 2.5212 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3327 -89.0753 -92.6517 -8.7491 -0.0137 2.6431

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