GENERAL INFO

Title: 000122531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -764.631631168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9923 -1.4143 2.3403 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1681 -74.7399 -101.1201 3.8436 3.0780 1.5396

JOB |

Energies

Energy Value Units
SCF Done: -764.631618582 Eh
Zero-point correction 0.225495 Eh
Thermal correction to Energy 0.242847 Eh
Thermal correction to Enthalpy 0.243791 Eh
Thermal correction to Gibbs Free Energy 0.176353 Eh
Sum of electronic and zero-point Energies -764.406124 Eh
Sum of electronic and thermal Energies -764.388771 Eh
Sum of electronic and thermal Enthalpies -764.387827 Eh
Sum of electronic and thermal Free Energies -764.455265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1656 -1.1947 -2.3824 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8602 -74.5603 -99.1211 -3.4638 2.7414 1.1103

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