GENERAL INFO

Title: 000192808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 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: -893.614282981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0385 0.0863 -4.2697 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3121 -110.8301 -110.0842 -0.1697 5.4814 -0.0889

JOB |

Energies

Energy Value Units
SCF Done: -893.614285501 Eh
Zero-point correction 0.211743 Eh
Thermal correction to Energy 0.228850 Eh
Thermal correction to Enthalpy 0.229794 Eh
Thermal correction to Gibbs Free Energy 0.162472 Eh
Sum of electronic and zero-point Energies -893.402543 Eh
Sum of electronic and thermal Energies -893.385436 Eh
Sum of electronic and thermal Enthalpies -893.384492 Eh
Sum of electronic and thermal Free Energies -893.451813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 -0.0712 -4.2961 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3320 -110.8352 -110.9681 0.0059 4.0540 -0.0552

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