GENERAL INFO

Title: 000212103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2
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: -765.864485571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3373 -0.4530 -0.8635 5.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3888 -93.5936 -119.2985 -2.0412 -1.5578 0.6659

JOB |

Energies

Energy Value Units
SCF Done: -765.864500128 Eh
Zero-point correction 0.285407 Eh
Thermal correction to Energy 0.300869 Eh
Thermal correction to Enthalpy 0.301813 Eh
Thermal correction to Gibbs Free Energy 0.240134 Eh
Sum of electronic and zero-point Energies -765.579093 Eh
Sum of electronic and thermal Energies -765.563631 Eh
Sum of electronic and thermal Enthalpies -765.562687 Eh
Sum of electronic and thermal Free Energies -765.624366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3376 -0.5167 -0.8252 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7008 -93.5623 -119.3367 -1.6626 -1.5153 0.2103

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