GENERAL INFO

Title: 000295571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.455098591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6152 0.4476 0.5022 1.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7901 -94.7764 -89.5661 4.6231 1.1193 3.1523

JOB |

Energies

Energy Value Units
SCF Done: -685.455076221 Eh
Zero-point correction 0.211861 Eh
Thermal correction to Energy 0.225983 Eh
Thermal correction to Enthalpy 0.226928 Eh
Thermal correction to Gibbs Free Energy 0.169528 Eh
Sum of electronic and zero-point Energies -685.243215 Eh
Sum of electronic and thermal Energies -685.229093 Eh
Sum of electronic and thermal Enthalpies -685.228149 Eh
Sum of electronic and thermal Free Energies -685.285548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6381 -0.0149 0.6160 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6673 -96.7356 -88.1909 0.1198 -2.6301 0.0186

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