GENERAL INFO

Title: 000271296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O4
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: -724.004634006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 0.2990 0.0010 1.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3680 -99.8142 -86.9288 -10.8457 0.0005 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -724.004604625 Eh
Zero-point correction 0.163640 Eh
Thermal correction to Energy 0.175635 Eh
Thermal correction to Enthalpy 0.176580 Eh
Thermal correction to Gibbs Free Energy 0.126014 Eh
Sum of electronic and zero-point Energies -723.840965 Eh
Sum of electronic and thermal Energies -723.828969 Eh
Sum of electronic and thermal Enthalpies -723.828025 Eh
Sum of electronic and thermal Free Energies -723.878591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 0.1636 -0.0008 1.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4039 -96.8508 -86.9293 13.3568 -0.0011 0.0034

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