GENERAL INFO

Title: 000016364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10764
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: -727.790799046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3829 -1.0050 -1.1023 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3813 -96.5951 -104.2287 0.5602 0.5898 -1.3262

JOB |

Energies

Energy Value Units
SCF Done: -727.790756967 Eh
Zero-point correction 0.279025 Eh
Thermal correction to Energy 0.294271 Eh
Thermal correction to Enthalpy 0.295215 Eh
Thermal correction to Gibbs Free Energy 0.236738 Eh
Sum of electronic and zero-point Energies -727.511732 Eh
Sum of electronic and thermal Energies -727.496486 Eh
Sum of electronic and thermal Enthalpies -727.495542 Eh
Sum of electronic and thermal Free Energies -727.554019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4718 0.9955 1.0762 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3251 -96.9338 -104.2687 -0.3695 -0.2782 -1.6584

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