GENERAL INFO

Title: 000214925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127690
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: -666.566073153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7310 3.1928 -0.2820 4.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4418 -84.6845 -99.5187 -6.6598 1.9170 -0.6281

JOB |

Energies

Energy Value Units
SCF Done: -666.566065591 Eh
Zero-point correction 0.234003 Eh
Thermal correction to Energy 0.247258 Eh
Thermal correction to Enthalpy 0.248202 Eh
Thermal correction to Gibbs Free Energy 0.194953 Eh
Sum of electronic and zero-point Energies -666.332063 Eh
Sum of electronic and thermal Energies -666.318807 Eh
Sum of electronic and thermal Enthalpies -666.317863 Eh
Sum of electronic and thermal Free Energies -666.371112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7728 3.1480 -0.2233 4.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3189 -85.0513 -99.5545 -5.9662 1.6405 -0.3895

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