GENERAL INFO

Title: 000145930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -742.683844756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 1.3647 0.0727 1.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7084 -94.8818 -108.8319 7.2322 0.3544 0.1807

JOB |

Energies

Energy Value Units
SCF Done: -742.683828511 Eh
Zero-point correction 0.246619 Eh
Thermal correction to Energy 0.260035 Eh
Thermal correction to Enthalpy 0.260979 Eh
Thermal correction to Gibbs Free Energy 0.206201 Eh
Sum of electronic and zero-point Energies -742.437210 Eh
Sum of electronic and thermal Energies -742.423793 Eh
Sum of electronic and thermal Enthalpies -742.422849 Eh
Sum of electronic and thermal Free Energies -742.477627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2225 -1.3615 -0.0738 1.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5431 -95.1581 -108.8248 -6.9906 -0.4876 0.2280

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