GENERAL INFO

Title: 000068083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 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: -796.686663369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1977 4.1399 0.0000 5.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2819 -106.5656 -88.5234 -12.2459 0.0003 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -796.686664645 Eh
Zero-point correction 0.124454 Eh
Thermal correction to Energy 0.136255 Eh
Thermal correction to Enthalpy 0.137199 Eh
Thermal correction to Gibbs Free Energy 0.086097 Eh
Sum of electronic and zero-point Energies -796.562210 Eh
Sum of electronic and thermal Energies -796.550410 Eh
Sum of electronic and thermal Enthalpies -796.549466 Eh
Sum of electronic and thermal Free Energies -796.600567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1832 4.1545 0.0000 5.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0486 -106.4907 -88.5234 12.0031 -0.0006 0.0064

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