GENERAL INFO

Title: 000002003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2
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: -818.087266092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3210 -2.7335 -1.2616 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9892 -94.6303 -111.2663 -13.5981 2.8632 8.7475

JOB |

Energies

Energy Value Units
SCF Done: -818.087215366 Eh
Zero-point correction 0.263429 Eh
Thermal correction to Energy 0.279797 Eh
Thermal correction to Enthalpy 0.280742 Eh
Thermal correction to Gibbs Free Energy 0.217454 Eh
Sum of electronic and zero-point Energies -817.823786 Eh
Sum of electronic and thermal Energies -817.807418 Eh
Sum of electronic and thermal Enthalpies -817.806474 Eh
Sum of electronic and thermal Free Energies -817.869762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 -1.9814 2.2379 3.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3196 -105.2077 -102.3134 12.7544 -3.1096 -11.7055

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