GENERAL INFO

Title: 000122761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91794
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: -765.877931745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4890 -1.0098 0.6338 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1912 -102.4476 -115.1236 -3.5005 0.7270 -9.0326

JOB |

Energies

Energy Value Units
SCF Done: -765.877917895 Eh
Zero-point correction 0.283749 Eh
Thermal correction to Energy 0.299991 Eh
Thermal correction to Enthalpy 0.300935 Eh
Thermal correction to Gibbs Free Energy 0.238565 Eh
Sum of electronic and zero-point Energies -765.594169 Eh
Sum of electronic and thermal Energies -765.577927 Eh
Sum of electronic and thermal Enthalpies -765.576983 Eh
Sum of electronic and thermal Free Energies -765.639353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4981 1.1663 0.0220 3.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4625 -97.6822 -119.8397 -3.7898 0.0078 -0.0296

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