GENERAL INFO

Title: 000297500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187044
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: -761.763804671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2602 -0.3637 1.3532 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2341 -105.3209 -97.9636 -8.0924 1.7681 1.0778

JOB |

Energies

Energy Value Units
SCF Done: -761.763777492 Eh
Zero-point correction 0.238071 Eh
Thermal correction to Energy 0.254061 Eh
Thermal correction to Enthalpy 0.255005 Eh
Thermal correction to Gibbs Free Energy 0.191223 Eh
Sum of electronic and zero-point Energies -761.525707 Eh
Sum of electronic and thermal Energies -761.509716 Eh
Sum of electronic and thermal Enthalpies -761.508772 Eh
Sum of electronic and thermal Free Energies -761.572555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 0.7556 1.1648 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8299 -105.7926 -97.8860 -6.3565 -1.3305 1.0418

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