GENERAL INFO

Title: 000128118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5
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: -891.151817304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6313 4.5596 -2.0237 5.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1398 -137.7953 -120.6375 0.3319 -1.4973 10.1144

JOB |

Energies

Energy Value Units
SCF Done: -891.151861123 Eh
Zero-point correction 0.276848 Eh
Thermal correction to Energy 0.296136 Eh
Thermal correction to Enthalpy 0.297080 Eh
Thermal correction to Gibbs Free Energy 0.225902 Eh
Sum of electronic and zero-point Energies -890.875013 Eh
Sum of electronic and thermal Energies -890.855725 Eh
Sum of electronic and thermal Enthalpies -890.854781 Eh
Sum of electronic and thermal Free Energies -890.925959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5202 -4.4145 1.8652 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4499 -138.5369 -119.9593 -6.8239 3.4935 9.3759

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