GENERAL INFO

Title: 000276021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172934
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: -761.747463139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7097 4.5313 0.3077 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2032 -89.0388 -97.0198 0.3651 -1.6624 0.9865

JOB |

Energies

Energy Value Units
SCF Done: -761.747480634 Eh
Zero-point correction 0.236479 Eh
Thermal correction to Energy 0.252036 Eh
Thermal correction to Enthalpy 0.252980 Eh
Thermal correction to Gibbs Free Energy 0.192510 Eh
Sum of electronic and zero-point Energies -761.511001 Eh
Sum of electronic and thermal Energies -761.495444 Eh
Sum of electronic and thermal Enthalpies -761.494500 Eh
Sum of electronic and thermal Free Energies -761.554971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 4.4372 -0.0145 4.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2643 -89.5820 -97.1808 0.8293 -0.0908 0.1316

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