GENERAL INFO

Title: 000224787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6O4
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: -722.770764779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7394 0.3704 -0.0003 4.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1842 -93.8197 -84.5865 -15.7845 0.0015 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -722.770765725 Eh
Zero-point correction 0.144564 Eh
Thermal correction to Energy 0.155449 Eh
Thermal correction to Enthalpy 0.156393 Eh
Thermal correction to Gibbs Free Energy 0.107642 Eh
Sum of electronic and zero-point Energies -722.626202 Eh
Sum of electronic and thermal Energies -722.615317 Eh
Sum of electronic and thermal Enthalpies -722.614373 Eh
Sum of electronic and thermal Free Energies -722.663124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7407 0.3536 -0.0003 4.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8629 -93.7174 -84.5866 -15.8687 0.0005 -0.0048

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