GENERAL INFO

Title: 000054213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -894.360638225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6042 1.2352 -3.6257 4.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1523 -109.9523 -113.0443 -1.0996 11.6634 -1.0874

JOB |

Energies

Energy Value Units
SCF Done: -894.360657573 Eh
Zero-point correction 0.289224 Eh
Thermal correction to Energy 0.308066 Eh
Thermal correction to Enthalpy 0.309011 Eh
Thermal correction to Gibbs Free Energy 0.240197 Eh
Sum of electronic and zero-point Energies -894.071433 Eh
Sum of electronic and thermal Energies -894.052591 Eh
Sum of electronic and thermal Enthalpies -894.051647 Eh
Sum of electronic and thermal Free Energies -894.120461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6030 -0.2019 3.8252 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8070 -111.0902 -111.8646 -3.8690 10.9019 1.8604

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