GENERAL INFO

Title: 000209789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -727.808292163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5103 -0.9916 0.1147 4.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4738 -99.1913 -105.1339 0.3200 2.7406 -3.3306

JOB |

Energies

Energy Value Units
SCF Done: -727.808307732 Eh
Zero-point correction 0.277348 Eh
Thermal correction to Energy 0.292490 Eh
Thermal correction to Enthalpy 0.293435 Eh
Thermal correction to Gibbs Free Energy 0.235479 Eh
Sum of electronic and zero-point Energies -727.530960 Eh
Sum of electronic and thermal Energies -727.515817 Eh
Sum of electronic and thermal Enthalpies -727.514873 Eh
Sum of electronic and thermal Free Energies -727.572829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4869 1.0900 0.1480 4.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9991 -98.0387 -106.2127 0.1543 -2.8076 -2.1129

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