GENERAL INFO

Title: 000252166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3
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: -666.571761240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8484 -1.8749 0.1032 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2559 -80.7429 -97.9299 -4.9111 0.8200 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -666.571756803 Eh
Zero-point correction 0.234098 Eh
Thermal correction to Energy 0.247120 Eh
Thermal correction to Enthalpy 0.248064 Eh
Thermal correction to Gibbs Free Energy 0.194266 Eh
Sum of electronic and zero-point Energies -666.337659 Eh
Sum of electronic and thermal Energies -666.324637 Eh
Sum of electronic and thermal Enthalpies -666.323693 Eh
Sum of electronic and thermal Free Energies -666.377490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8328 1.9086 -0.0564 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1097 -80.7208 -97.9460 4.7248 -0.4981 0.0782

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