GENERAL INFO

Title: 000242252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO5
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: -931.648814661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0213 3.4241 -2.4030 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2015 -119.4782 -115.9709 12.5352 -14.3478 4.1028

JOB |

Energies

Energy Value Units
SCF Done: -931.648790341 Eh
Zero-point correction 0.219043 Eh
Thermal correction to Energy 0.235697 Eh
Thermal correction to Enthalpy 0.236641 Eh
Thermal correction to Gibbs Free Energy 0.173724 Eh
Sum of electronic and zero-point Energies -931.429747 Eh
Sum of electronic and thermal Energies -931.413093 Eh
Sum of electronic and thermal Enthalpies -931.412149 Eh
Sum of electronic and thermal Free Energies -931.475066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8485 -4.2991 0.1757 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6217 -122.8230 -113.2526 -17.0329 3.4090 -1.3964

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