GENERAL INFO

Title: 000100293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -743.871763926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 4.9281 0.0853 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8359 -88.1304 -110.6610 -5.6997 -0.0518 0.2746

JOB |

Energies

Energy Value Units
SCF Done: -743.871763164 Eh
Zero-point correction 0.264517 Eh
Thermal correction to Energy 0.280077 Eh
Thermal correction to Enthalpy 0.281021 Eh
Thermal correction to Gibbs Free Energy 0.221153 Eh
Sum of electronic and zero-point Energies -743.607246 Eh
Sum of electronic and thermal Energies -743.591686 Eh
Sum of electronic and thermal Enthalpies -743.590742 Eh
Sum of electronic and thermal Free Energies -743.650610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 -4.9289 -0.0028 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8091 -88.4204 -110.6640 5.2997 0.0150 -0.0303

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