GENERAL INFO

Title: 000220144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O5
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: -723.018777209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1479 0.0822 -0.0312 2.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7366 -65.3154 -80.5657 10.8648 -2.1291 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -723.018784649 Eh
Zero-point correction 0.155567 Eh
Thermal correction to Energy 0.169044 Eh
Thermal correction to Enthalpy 0.169988 Eh
Thermal correction to Gibbs Free Energy 0.113372 Eh
Sum of electronic and zero-point Energies -722.863218 Eh
Sum of electronic and thermal Energies -722.849741 Eh
Sum of electronic and thermal Enthalpies -722.848797 Eh
Sum of electronic and thermal Free Energies -722.905412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1482 -0.0805 0.0281 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5443 -63.0338 -81.2559 -9.2940 0.0957 0.0507

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