GENERAL INFO

Title: 000013267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -763.043790362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 -0.5165 -0.7400 1.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2553 -102.6202 -93.0264 1.4829 2.6934 3.7596

JOB |

Energies

Energy Value Units
SCF Done: -763.043750188 Eh
Zero-point correction 0.264404 Eh
Thermal correction to Energy 0.279321 Eh
Thermal correction to Enthalpy 0.280265 Eh
Thermal correction to Gibbs Free Energy 0.221577 Eh
Sum of electronic and zero-point Energies -762.779346 Eh
Sum of electronic and thermal Energies -762.764429 Eh
Sum of electronic and thermal Enthalpies -762.763485 Eh
Sum of electronic and thermal Free Energies -762.822173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5105 -0.6083 0.7314 1.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2330 -102.1110 -93.8345 -1.8549 2.9732 -4.2932

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