GENERAL INFO

Title: 000065743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38312
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: -818.036164677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4998 -1.6286 1.3564 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6916 -101.1196 -105.5048 -12.2967 -0.5970 -1.6310

JOB |

Energies

Energy Value Units
SCF Done: -818.036155858 Eh
Zero-point correction 0.261550 Eh
Thermal correction to Energy 0.278883 Eh
Thermal correction to Enthalpy 0.279827 Eh
Thermal correction to Gibbs Free Energy 0.215708 Eh
Sum of electronic and zero-point Energies -817.774605 Eh
Sum of electronic and thermal Energies -817.757273 Eh
Sum of electronic and thermal Enthalpies -817.756329 Eh
Sum of electronic and thermal Free Energies -817.820448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3273 2.0828 -0.9921 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0767 -99.2215 -105.7223 11.7164 2.6525 -0.2868

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