GENERAL INFO

Title: 000273370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.738595887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1276 2.4726 -0.0004 3.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7714 -107.5948 -102.5671 -10.0673 0.0011 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -741.738581451 Eh
Zero-point correction 0.236170 Eh
Thermal correction to Energy 0.251071 Eh
Thermal correction to Enthalpy 0.252015 Eh
Thermal correction to Gibbs Free Energy 0.194873 Eh
Sum of electronic and zero-point Energies -741.502411 Eh
Sum of electronic and thermal Energies -741.487511 Eh
Sum of electronic and thermal Enthalpies -741.486567 Eh
Sum of electronic and thermal Free Energies -741.543708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1646 -2.4252 -0.0004 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4329 -107.7593 -102.5669 -9.4884 0.0001 -0.0026

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