GENERAL INFO

Title: 000084231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55014
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: -765.887160940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1379 2.8945 -0.2107 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7108 -102.7568 -116.2805 -7.7667 3.4899 2.4157

JOB |

Energies

Energy Value Units
SCF Done: -765.887163630 Eh
Zero-point correction 0.284543 Eh
Thermal correction to Energy 0.300396 Eh
Thermal correction to Enthalpy 0.301340 Eh
Thermal correction to Gibbs Free Energy 0.240517 Eh
Sum of electronic and zero-point Energies -765.602621 Eh
Sum of electronic and thermal Energies -765.586768 Eh
Sum of electronic and thermal Enthalpies -765.585824 Eh
Sum of electronic and thermal Free Energies -765.646646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0952 2.9284 -0.3364 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0015 -103.2050 -116.4731 -8.1673 3.7205 1.9659

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