GENERAL INFO

Title: 000147035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2
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: -765.866842651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7383 3.7417 0.9407 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1322 -112.5696 -106.9510 -21.8342 -4.1623 1.8684

JOB |

Energies

Energy Value Units
SCF Done: -765.866821857 Eh
Zero-point correction 0.285290 Eh
Thermal correction to Energy 0.300924 Eh
Thermal correction to Enthalpy 0.301868 Eh
Thermal correction to Gibbs Free Energy 0.239675 Eh
Sum of electronic and zero-point Energies -765.581532 Eh
Sum of electronic and thermal Energies -765.565898 Eh
Sum of electronic and thermal Enthalpies -765.564954 Eh
Sum of electronic and thermal Free Energies -765.627146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8449 3.7452 -0.5159 4.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2145 -110.6712 -107.4025 21.6658 -1.7379 -2.5606

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