GENERAL INFO

Title: 000074265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42389
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: -727.839403021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6547 -0.0003 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4775 -105.3322 -109.4940 -0.0002 0.0022 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -727.839403022 Eh
Zero-point correction 0.276140 Eh
Thermal correction to Energy 0.292256 Eh
Thermal correction to Enthalpy 0.293200 Eh
Thermal correction to Gibbs Free Energy 0.233619 Eh
Sum of electronic and zero-point Energies -727.563263 Eh
Sum of electronic and thermal Energies -727.547147 Eh
Sum of electronic and thermal Enthalpies -727.546203 Eh
Sum of electronic and thermal Free Energies -727.605784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6547 0.0003 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4775 -105.8266 -109.4940 0.0000 -0.0022 0.0006

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