GENERAL INFO

Title: 000277860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3
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: -705.719844347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9860 -4.9888 1.7079 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3366 -113.7207 -101.5920 3.6541 3.2302 0.7385

JOB |

Energies

Energy Value Units
SCF Done: -705.719794198 Eh
Zero-point correction 0.259587 Eh
Thermal correction to Energy 0.273892 Eh
Thermal correction to Enthalpy 0.274836 Eh
Thermal correction to Gibbs Free Energy 0.218059 Eh
Sum of electronic and zero-point Energies -705.460207 Eh
Sum of electronic and thermal Energies -705.445902 Eh
Sum of electronic and thermal Enthalpies -705.444958 Eh
Sum of electronic and thermal Free Energies -705.501735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9857 -4.7179 -2.3546 5.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6450 -113.8814 -102.1888 -4.6988 2.5827 -2.7550

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