GENERAL INFO

Title: 000135365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68993
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: -781.916074270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1588 0.6291 -0.3053 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9829 -100.5988 -116.6655 5.1942 -0.3725 -0.8312

JOB |

Energies

Energy Value Units
SCF Done: -781.916081682 Eh
Zero-point correction 0.271485 Eh
Thermal correction to Energy 0.287952 Eh
Thermal correction to Enthalpy 0.288897 Eh
Thermal correction to Gibbs Free Energy 0.225556 Eh
Sum of electronic and zero-point Energies -781.644597 Eh
Sum of electronic and thermal Energies -781.628129 Eh
Sum of electronic and thermal Enthalpies -781.627185 Eh
Sum of electronic and thermal Free Energies -781.690526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1616 -0.6006 -0.3317 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2982 -100.7000 -116.6346 5.0756 0.5710 1.0894

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