GENERAL INFO

Title: 000058531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3
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: -666.546585951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8564 -0.4854 0.1232 2.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1997 -85.7616 -88.3211 -0.9875 -1.2039 -6.1080

JOB |

Energies

Energy Value Units
SCF Done: -666.546552669 Eh
Zero-point correction 0.234032 Eh
Thermal correction to Energy 0.247192 Eh
Thermal correction to Enthalpy 0.248137 Eh
Thermal correction to Gibbs Free Energy 0.194184 Eh
Sum of electronic and zero-point Energies -666.312521 Eh
Sum of electronic and thermal Energies -666.299360 Eh
Sum of electronic and thermal Enthalpies -666.298416 Eh
Sum of electronic and thermal Free Energies -666.352368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8060 0.7298 -0.0291 2.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5432 -81.6883 -92.5366 -2.0195 1.0597 2.9169

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