GENERAL INFO

Title: 000286519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO4
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: -817.318690639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3577 1.7339 -0.5805 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8130 -107.3416 -98.4746 8.7898 -3.3924 -4.6987

JOB |

Energies

Energy Value Units
SCF Done: -817.318695571 Eh
Zero-point correction 0.186361 Eh
Thermal correction to Energy 0.201212 Eh
Thermal correction to Enthalpy 0.202156 Eh
Thermal correction to Gibbs Free Energy 0.143060 Eh
Sum of electronic and zero-point Energies -817.132334 Eh
Sum of electronic and thermal Energies -817.117484 Eh
Sum of electronic and thermal Enthalpies -817.116540 Eh
Sum of electronic and thermal Free Energies -817.175636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3329 -1.7728 -0.5632 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0203 -107.4969 -98.6555 8.1957 3.1476 4.7306

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