GENERAL INFO

Title: 000022969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -837.199415862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2630 -1.6823 -0.2235 3.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6380 -111.2517 -96.8961 -8.1077 0.6083 2.4024

JOB |

Energies

Energy Value Units
SCF Done: -837.199437074 Eh
Zero-point correction 0.173748 Eh
Thermal correction to Energy 0.188309 Eh
Thermal correction to Enthalpy 0.189253 Eh
Thermal correction to Gibbs Free Energy 0.131151 Eh
Sum of electronic and zero-point Energies -837.025689 Eh
Sum of electronic and thermal Energies -837.011128 Eh
Sum of electronic and thermal Enthalpies -837.010184 Eh
Sum of electronic and thermal Free Energies -837.068287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 1.5149 -0.0063 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5701 -111.8001 -96.4939 -7.5677 -0.0030 -0.0414

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