GENERAL INFO

Title: 000290347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3
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: -819.920091990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 0.5047 -1.0025 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2418 -107.1601 -119.2514 5.8925 -3.6595 0.1880

JOB |

Energies

Energy Value Units
SCF Done: -819.920105127 Eh
Zero-point correction 0.279669 Eh
Thermal correction to Energy 0.295073 Eh
Thermal correction to Enthalpy 0.296017 Eh
Thermal correction to Gibbs Free Energy 0.236046 Eh
Sum of electronic and zero-point Energies -819.640436 Eh
Sum of electronic and thermal Energies -819.625032 Eh
Sum of electronic and thermal Enthalpies -819.624088 Eh
Sum of electronic and thermal Free Energies -819.684059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6346 0.5708 0.9660 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1390 -107.4170 -119.0768 -6.1375 -3.3567 -0.9134

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