GENERAL INFO

Title: 000266023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166158
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: -765.899881926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9940 0.8201 -0.0104 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3022 -90.8003 -116.4197 7.6303 0.1328 -0.7495

JOB |

Energies

Energy Value Units
SCF Done: -765.899877237 Eh
Zero-point correction 0.285093 Eh
Thermal correction to Energy 0.300902 Eh
Thermal correction to Enthalpy 0.301846 Eh
Thermal correction to Gibbs Free Energy 0.241996 Eh
Sum of electronic and zero-point Energies -765.614784 Eh
Sum of electronic and thermal Energies -765.598975 Eh
Sum of electronic and thermal Enthalpies -765.598031 Eh
Sum of electronic and thermal Free Energies -765.657881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0033 0.7848 0.0316 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7107 -90.9513 -116.4201 8.1428 0.0384 -0.5901

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