GENERAL INFO

Title: 000259231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O5
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: -801.442465370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4488 2.3646 -0.4713 2.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6539 -81.8669 -93.2510 -4.5419 -6.1150 -1.0914

JOB |

Energies

Energy Value Units
SCF Done: -801.442477854 Eh
Zero-point correction 0.212265 Eh
Thermal correction to Energy 0.228098 Eh
Thermal correction to Enthalpy 0.229042 Eh
Thermal correction to Gibbs Free Energy 0.169391 Eh
Sum of electronic and zero-point Energies -801.230213 Eh
Sum of electronic and thermal Energies -801.214380 Eh
Sum of electronic and thermal Enthalpies -801.213436 Eh
Sum of electronic and thermal Free Energies -801.273087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8552 -2.1138 0.0565 2.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2650 -83.0141 -91.7747 -4.8855 6.4244 0.7373

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