GENERAL INFO

Title: 000077207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48224
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: -801.510575916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5395 -1.6783 -0.1271 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4852 -106.5703 -89.9191 4.8233 0.3089 0.2169

JOB |

Energies

Energy Value Units
SCF Done: -801.510566678 Eh
Zero-point correction 0.212746 Eh
Thermal correction to Energy 0.229001 Eh
Thermal correction to Enthalpy 0.229945 Eh
Thermal correction to Gibbs Free Energy 0.166358 Eh
Sum of electronic and zero-point Energies -801.297821 Eh
Sum of electronic and thermal Energies -801.281566 Eh
Sum of electronic and thermal Enthalpies -801.280621 Eh
Sum of electronic and thermal Free Energies -801.344209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 1.6866 0.1323 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4113 -106.6292 -89.9190 -4.1754 -0.4284 0.1378

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