GENERAL INFO

Title: 000255485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO6
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: -967.480073868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8112 -6.1185 -4.8506 10.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1383 -118.8118 -105.9872 3.3857 -10.1375 -1.5727

JOB |

Energies

Energy Value Units
SCF Done: -967.480074493 Eh
Zero-point correction 0.195069 Eh
Thermal correction to Energy 0.211083 Eh
Thermal correction to Enthalpy 0.212027 Eh
Thermal correction to Gibbs Free Energy 0.149365 Eh
Sum of electronic and zero-point Energies -967.285005 Eh
Sum of electronic and thermal Energies -967.268992 Eh
Sum of electronic and thermal Enthalpies -967.268047 Eh
Sum of electronic and thermal Free Energies -967.330709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1885 -8.0999 1.8594 10.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6432 -115.9932 -106.8979 0.5893 -11.0991 -2.8096

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