GENERAL INFO

Title: 000225079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O5
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: -764.649695787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7267 -0.4805 2.3206 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2657 -80.9978 -90.4037 -11.5514 -0.0042 6.2346

JOB |

Energies

Energy Value Units
SCF Done: -764.649581396 Eh
Zero-point correction 0.229966 Eh
Thermal correction to Energy 0.244922 Eh
Thermal correction to Enthalpy 0.245867 Eh
Thermal correction to Gibbs Free Energy 0.187476 Eh
Sum of electronic and zero-point Energies -764.419615 Eh
Sum of electronic and thermal Energies -764.404659 Eh
Sum of electronic and thermal Enthalpies -764.403715 Eh
Sum of electronic and thermal Free Energies -764.462105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5522 -0.0010 2.6255 4.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7572 -85.9533 -90.0464 -12.9570 2.0447 -5.3120

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