GENERAL INFO

Title: 000011231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -723.695414305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3881 1.7847 -5.4781 5.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7287 -83.4369 -87.5108 5.1063 -20.4301 -1.5631

JOB |

Energies

Energy Value Units
SCF Done: -723.695387015 Eh
Zero-point correction 0.231684 Eh
Thermal correction to Energy 0.247094 Eh
Thermal correction to Enthalpy 0.248038 Eh
Thermal correction to Gibbs Free Energy 0.188302 Eh
Sum of electronic and zero-point Energies -723.463703 Eh
Sum of electronic and thermal Energies -723.448293 Eh
Sum of electronic and thermal Enthalpies -723.447349 Eh
Sum of electronic and thermal Free Energies -723.507085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 -1.7174 -5.5594 5.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8774 -84.4258 -88.5623 4.5335 20.0680 -0.2027

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