GENERAL INFO

Title: 000028002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18168
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: -723.988534650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 4.6555 0.6921 4.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1636 -67.3141 -91.9628 -1.5981 -0.3576 -4.6573

JOB |

Energies

Energy Value Units
SCF Done: -723.988537251 Eh
Zero-point correction 0.165489 Eh
Thermal correction to Energy 0.177920 Eh
Thermal correction to Enthalpy 0.178864 Eh
Thermal correction to Gibbs Free Energy 0.126850 Eh
Sum of electronic and zero-point Energies -723.823048 Eh
Sum of electronic and thermal Energies -723.810617 Eh
Sum of electronic and thermal Enthalpies -723.809673 Eh
Sum of electronic and thermal Free Energies -723.861688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3409 4.6537 0.7629 4.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0906 -66.9912 -92.1026 -1.1147 0.6505 -4.6807

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