GENERAL INFO

Title: 000049752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33156
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: -818.003210197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5962 -6.7042 -2.1142 7.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1046 -113.3885 -106.3033 10.4846 4.2913 1.2531

JOB |

Energies

Energy Value Units
SCF Done: -818.003174046 Eh
Zero-point correction 0.260255 Eh
Thermal correction to Energy 0.277387 Eh
Thermal correction to Enthalpy 0.278332 Eh
Thermal correction to Gibbs Free Energy 0.211130 Eh
Sum of electronic and zero-point Energies -817.742919 Eh
Sum of electronic and thermal Energies -817.725787 Eh
Sum of electronic and thermal Enthalpies -817.724843 Eh
Sum of electronic and thermal Free Energies -817.792044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5417 6.8879 -1.4268 7.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7826 -114.2785 -106.4077 9.2411 -3.4168 -2.2014

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