GENERAL INFO

Title: 000276041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172917
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: -761.748458101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2335 1.7675 -0.0013 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2744 -87.6334 -97.1629 16.4815 -0.0006 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -761.748451801 Eh
Zero-point correction 0.236435 Eh
Thermal correction to Energy 0.252816 Eh
Thermal correction to Enthalpy 0.253761 Eh
Thermal correction to Gibbs Free Energy 0.190947 Eh
Sum of electronic and zero-point Energies -761.512017 Eh
Sum of electronic and thermal Energies -761.495635 Eh
Sum of electronic and thermal Enthalpies -761.494691 Eh
Sum of electronic and thermal Free Energies -761.557505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 1.7711 0.0010 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6844 -88.0144 -97.1627 -15.8675 -0.0027 -0.0030

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