GENERAL INFO

Title: 000202845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 4
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: -725.184308320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8659 4.7882 -1.2625 5.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4990 -88.1069 -86.1925 -11.1636 -3.2419 4.6182

JOB |

Energies

Energy Value Units
SCF Done: -725.184313894 Eh
Zero-point correction 0.188389 Eh
Thermal correction to Energy 0.201226 Eh
Thermal correction to Enthalpy 0.202170 Eh
Thermal correction to Gibbs Free Energy 0.146627 Eh
Sum of electronic and zero-point Energies -724.995924 Eh
Sum of electronic and thermal Energies -724.983088 Eh
Sum of electronic and thermal Enthalpies -724.982144 Eh
Sum of electronic and thermal Free Energies -725.037687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5337 -4.8932 1.5397 5.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4975 -89.2967 -86.8353 10.9324 2.9467 4.7798

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