GENERAL INFO

Title: 000135361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -781.911868875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9307 0.3625 -0.2312 2.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6601 -101.6949 -115.2487 4.6834 1.0551 4.4112

JOB |

Energies

Energy Value Units
SCF Done: -781.911887961 Eh
Zero-point correction 0.271730 Eh
Thermal correction to Energy 0.287892 Eh
Thermal correction to Enthalpy 0.288836 Eh
Thermal correction to Gibbs Free Energy 0.226540 Eh
Sum of electronic and zero-point Energies -781.640158 Eh
Sum of electronic and thermal Energies -781.623996 Eh
Sum of electronic and thermal Enthalpies -781.623052 Eh
Sum of electronic and thermal Free Energies -781.685348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9211 -0.4021 0.2771 2.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9411 -100.0323 -116.5379 -5.0548 -0.1064 0.6194

Report data Creative Commons License
This HTML file Creative Commons License