GENERAL INFO

Title: 000030553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -723.974967660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8971 2.7372 -0.0899 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0945 -94.3396 -86.8692 0.0641 -0.4993 0.2695

JOB |

Energies

Energy Value Units
SCF Done: -723.974976228 Eh
Zero-point correction 0.164709 Eh
Thermal correction to Energy 0.177511 Eh
Thermal correction to Enthalpy 0.178455 Eh
Thermal correction to Gibbs Free Energy 0.124163 Eh
Sum of electronic and zero-point Energies -723.810267 Eh
Sum of electronic and thermal Energies -723.797466 Eh
Sum of electronic and thermal Enthalpies -723.796522 Eh
Sum of electronic and thermal Free Energies -723.850813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8856 -2.7508 0.0030 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3706 -94.2457 -86.8748 0.6077 0.0043 0.0011

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