GENERAL INFO

Title: 000006876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -801.504760233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3029 -0.2546 -1.6510 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8915 -81.5695 -96.8015 -11.6402 -0.2968 3.4309

JOB |

Energies

Energy Value Units
SCF Done: -801.504765911 Eh
Zero-point correction 0.211611 Eh
Thermal correction to Energy 0.227825 Eh
Thermal correction to Enthalpy 0.228769 Eh
Thermal correction to Gibbs Free Energy 0.165823 Eh
Sum of electronic and zero-point Energies -801.293155 Eh
Sum of electronic and thermal Energies -801.276941 Eh
Sum of electronic and thermal Enthalpies -801.275997 Eh
Sum of electronic and thermal Free Energies -801.338942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3161 -0.2681 -1.6465 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5747 -80.9752 -96.5845 -11.6248 0.1384 3.0820

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