GENERAL INFO

Title: 000249216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O5
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: -843.168683723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4730 -0.1836 3.2755 3.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4186 -89.6195 -109.6033 -1.5930 3.6110 2.5305

JOB |

Energies

Energy Value Units
SCF Done: -843.168677580 Eh
Zero-point correction 0.286008 Eh
Thermal correction to Energy 0.303453 Eh
Thermal correction to Enthalpy 0.304397 Eh
Thermal correction to Gibbs Free Energy 0.239746 Eh
Sum of electronic and zero-point Energies -842.882669 Eh
Sum of electronic and thermal Energies -842.865224 Eh
Sum of electronic and thermal Enthalpies -842.864280 Eh
Sum of electronic and thermal Free Energies -842.928932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7853 0.7177 -3.0380 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3404 -89.5280 -108.8823 -1.0094 4.1936 2.4588

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