GENERAL INFO

Title: 000255210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3
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: -857.991673778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8957 0.5069 -0.0169 1.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3464 -105.9110 -123.9683 -8.1456 3.3650 2.0107

JOB |

Energies

Energy Value Units
SCF Done: -857.991696491 Eh
Zero-point correction 0.283620 Eh
Thermal correction to Energy 0.300535 Eh
Thermal correction to Enthalpy 0.301479 Eh
Thermal correction to Gibbs Free Energy 0.237005 Eh
Sum of electronic and zero-point Energies -857.708076 Eh
Sum of electronic and thermal Energies -857.691161 Eh
Sum of electronic and thermal Enthalpies -857.690217 Eh
Sum of electronic and thermal Free Energies -857.754691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9012 0.4968 -0.0213 1.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8057 -105.9917 -124.3999 7.9960 2.6328 -2.0654

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