GENERAL INFO

Title: 000115550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89961
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: -763.043784790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 0.0283 0.2079 1.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4780 -99.6391 -96.7061 -0.8213 0.4231 -6.6851

JOB |

Energies

Energy Value Units
SCF Done: -763.043746562 Eh
Zero-point correction 0.262611 Eh
Thermal correction to Energy 0.278036 Eh
Thermal correction to Enthalpy 0.278980 Eh
Thermal correction to Gibbs Free Energy 0.220420 Eh
Sum of electronic and zero-point Energies -762.781136 Eh
Sum of electronic and thermal Energies -762.765711 Eh
Sum of electronic and thermal Enthalpies -762.764766 Eh
Sum of electronic and thermal Free Energies -762.823326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5387 0.2320 0.0679 1.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6791 -99.5001 -96.8339 0.3208 -1.0917 -6.6763

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