GENERAL INFO

Title: 000264817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167101
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: -685.344472134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 1.7876 4.3926 4.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0531 -88.8732 -85.9821 -6.2775 -9.9031 -11.7884

JOB |

Energies

Energy Value Units
SCF Done: -685.344486996 Eh
Zero-point correction 0.212319 Eh
Thermal correction to Energy 0.225425 Eh
Thermal correction to Enthalpy 0.226370 Eh
Thermal correction to Gibbs Free Energy 0.172174 Eh
Sum of electronic and zero-point Energies -685.132168 Eh
Sum of electronic and thermal Energies -685.119062 Eh
Sum of electronic and thermal Enthalpies -685.118117 Eh
Sum of electronic and thermal Free Energies -685.172313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4944 -2.0425 4.2935 4.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8817 -89.4199 -84.7041 -6.9234 9.4183 11.0190

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