GENERAL INFO

Title: 000198967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119093
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: -765.880891986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3364 -0.1007 -1.2449 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7603 -98.8175 -109.3683 -4.1523 3.1073 -1.0960

JOB |

Energies

Energy Value Units
SCF Done: -765.880908025 Eh
Zero-point correction 0.287127 Eh
Thermal correction to Energy 0.301886 Eh
Thermal correction to Enthalpy 0.302830 Eh
Thermal correction to Gibbs Free Energy 0.244426 Eh
Sum of electronic and zero-point Energies -765.593781 Eh
Sum of electronic and thermal Energies -765.579023 Eh
Sum of electronic and thermal Enthalpies -765.578078 Eh
Sum of electronic and thermal Free Energies -765.636482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3763 0.2334 -1.1490 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4501 -99.2012 -109.4326 -4.2959 -3.3512 1.6672

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