GENERAL INFO

Title: 000206765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3
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: -760.571270472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5059 0.6952 0.6483 1.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5776 -92.0865 -91.7118 -14.6029 -12.9164 3.0770

JOB |

Energies

Energy Value Units
SCF Done: -760.571271711 Eh
Zero-point correction 0.215120 Eh
Thermal correction to Energy 0.229974 Eh
Thermal correction to Enthalpy 0.230918 Eh
Thermal correction to Gibbs Free Energy 0.172383 Eh
Sum of electronic and zero-point Energies -760.356151 Eh
Sum of electronic and thermal Energies -760.341298 Eh
Sum of electronic and thermal Enthalpies -760.340354 Eh
Sum of electronic and thermal Free Energies -760.398889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5493 -0.8781 0.0120 1.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1274 -90.6261 -94.9228 -19.3221 0.0285 0.0034

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