GENERAL INFO

Title: 000190981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113959
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: -893.609908772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2940 1.7956 -1.1898 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4053 -103.3138 -107.8210 12.0979 -2.3197 3.3807

JOB |

Energies

Energy Value Units
SCF Done: -893.609910088 Eh
Zero-point correction 0.212460 Eh
Thermal correction to Energy 0.228707 Eh
Thermal correction to Enthalpy 0.229651 Eh
Thermal correction to Gibbs Free Energy 0.165514 Eh
Sum of electronic and zero-point Energies -893.397450 Eh
Sum of electronic and thermal Energies -893.381204 Eh
Sum of electronic and thermal Enthalpies -893.380259 Eh
Sum of electronic and thermal Free Energies -893.444396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2834 2.0964 -0.5400 3.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7175 -104.8354 -105.4055 12.7073 1.9348 4.3137

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