GENERAL INFO

Title: 000149092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 1
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: -742.868751221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2400 -0.0481 -2.0305 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5879 -91.4136 -103.0092 0.4449 9.9645 -0.6154

JOB |

Energies

Energy Value Units
SCF Done: -742.868761890 Eh
Zero-point correction 0.259436 Eh
Thermal correction to Energy 0.275387 Eh
Thermal correction to Enthalpy 0.276331 Eh
Thermal correction to Gibbs Free Energy 0.214023 Eh
Sum of electronic and zero-point Energies -742.609326 Eh
Sum of electronic and thermal Energies -742.593375 Eh
Sum of electronic and thermal Enthalpies -742.592431 Eh
Sum of electronic and thermal Free Energies -742.654739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2810 -0.0797 -1.9831 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3528 -91.3891 -103.6377 0.0536 -9.0653 0.6179

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