GENERAL INFO

Title: 000048708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 6
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: -967.662170902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7437 -0.1492 -1.0299 3.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7131 -97.5754 -117.9786 -4.7158 -2.7884 -6.7304

JOB |

Energies

Energy Value Units
SCF Done: -967.662170548 Eh
Zero-point correction 0.195528 Eh
Thermal correction to Energy 0.212169 Eh
Thermal correction to Enthalpy 0.213113 Eh
Thermal correction to Gibbs Free Energy 0.148766 Eh
Sum of electronic and zero-point Energies -967.466642 Eh
Sum of electronic and thermal Energies -967.450002 Eh
Sum of electronic and thermal Enthalpies -967.449058 Eh
Sum of electronic and thermal Free Energies -967.513405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7265 -0.2959 -1.0618 3.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0416 -97.5176 -118.8695 -4.0569 2.8716 5.3541

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