GENERAL INFO

Title: 000011296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -799.099733288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3393 -1.3030 -0.2781 7.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0438 -97.1765 -95.4663 0.3432 0.1712 -0.3842

JOB |

Energies

Energy Value Units
SCF Done: -799.099752125 Eh
Zero-point correction 0.168932 Eh
Thermal correction to Energy 0.181742 Eh
Thermal correction to Enthalpy 0.182686 Eh
Thermal correction to Gibbs Free Energy 0.130109 Eh
Sum of electronic and zero-point Energies -798.930820 Eh
Sum of electronic and thermal Energies -798.918011 Eh
Sum of electronic and thermal Enthalpies -798.917066 Eh
Sum of electronic and thermal Free Energies -798.969643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4041 0.9024 0.0224 7.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2774 -97.2268 -95.3940 2.0749 -0.0455 0.0894

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