GENERAL INFO

Title: 000048794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -801.010891044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 0.6097 -0.5428 1.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0292 -99.4905 -107.4365 -4.1153 -1.2673 -1.5558

JOB |

Energies

Energy Value Units
SCF Done: -801.010962050 Eh
Zero-point correction 0.263121 Eh
Thermal correction to Energy 0.280344 Eh
Thermal correction to Enthalpy 0.281288 Eh
Thermal correction to Gibbs Free Energy 0.219927 Eh
Sum of electronic and zero-point Energies -800.747841 Eh
Sum of electronic and thermal Energies -800.730618 Eh
Sum of electronic and thermal Enthalpies -800.729674 Eh
Sum of electronic and thermal Free Energies -800.791035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 -0.2777 0.4048 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7602 -101.8814 -107.3065 5.3119 1.3030 -1.2319

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