GENERAL INFO

Title: 000242786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3
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: -743.864245998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1009 3.1331 0.0662 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8386 -93.3595 -113.7498 -4.3390 -0.1078 0.2374

JOB |

Energies

Energy Value Units
SCF Done: -743.864245784 Eh
Zero-point correction 0.266899 Eh
Thermal correction to Energy 0.282398 Eh
Thermal correction to Enthalpy 0.283342 Eh
Thermal correction to Gibbs Free Energy 0.223133 Eh
Sum of electronic and zero-point Energies -743.597347 Eh
Sum of electronic and thermal Energies -743.581848 Eh
Sum of electronic and thermal Enthalpies -743.580904 Eh
Sum of electronic and thermal Free Energies -743.641113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1011 3.1334 0.0157 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6295 -93.5318 -113.7518 -5.0338 -0.0234 0.0021

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