GENERAL INFO

Title: 000280482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6O5
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: -721.793481583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1466 3.2048 -6.7417 8.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1103 -85.3315 -82.4521 -2.1829 3.2528 0.1879

JOB |

Energies

Energy Value Units
SCF Done: -721.793478052 Eh
Zero-point correction 0.136757 Eh
Thermal correction to Energy 0.147036 Eh
Thermal correction to Enthalpy 0.147981 Eh
Thermal correction to Gibbs Free Energy 0.100544 Eh
Sum of electronic and zero-point Energies -721.656721 Eh
Sum of electronic and thermal Energies -721.646442 Eh
Sum of electronic and thermal Enthalpies -721.645498 Eh
Sum of electronic and thermal Free Energies -721.692934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3135 -3.0339 -6.7160 8.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8223 -85.3570 -82.5426 -2.1396 -3.4628 -0.3108

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