GENERAL INFO

Title: 000038518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24830
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: -743.897198065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0071 0.0005 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1865 -93.3909 -113.9190 -0.0001 -0.0361 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -743.897198065 Eh
Zero-point correction 0.265794 Eh
Thermal correction to Energy 0.281857 Eh
Thermal correction to Enthalpy 0.282801 Eh
Thermal correction to Gibbs Free Energy 0.224067 Eh
Sum of electronic and zero-point Energies -743.631404 Eh
Sum of electronic and thermal Energies -743.615341 Eh
Sum of electronic and thermal Enthalpies -743.614397 Eh
Sum of electronic and thermal Free Energies -743.673131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0071 0.0005 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1866 -93.3896 -113.9190 0.0000 -0.0361 0.0013

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