GENERAL INFO

Title: 000276032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.747154591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2828 2.6547 -0.0012 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3158 -94.6307 -97.1961 12.4463 -0.0010 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -761.747154805 Eh
Zero-point correction 0.236222 Eh
Thermal correction to Energy 0.251778 Eh
Thermal correction to Enthalpy 0.252722 Eh
Thermal correction to Gibbs Free Energy 0.192214 Eh
Sum of electronic and zero-point Energies -761.510933 Eh
Sum of electronic and thermal Energies -761.495377 Eh
Sum of electronic and thermal Enthalpies -761.494432 Eh
Sum of electronic and thermal Free Energies -761.554941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2759 -2.6580 0.0003 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9417 -94.8029 -97.1961 12.0443 0.0003 0.0013

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