GENERAL INFO

Title: 000058285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35451
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: -727.805755491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1985 0.5501 1.2652 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1988 -97.5577 -108.2788 -3.2775 -5.9365 1.6927

JOB |

Energies

Energy Value Units
SCF Done: -727.805723215 Eh
Zero-point correction 0.276633 Eh
Thermal correction to Energy 0.292668 Eh
Thermal correction to Enthalpy 0.293612 Eh
Thermal correction to Gibbs Free Energy 0.231677 Eh
Sum of electronic and zero-point Energies -727.529090 Eh
Sum of electronic and thermal Energies -727.513055 Eh
Sum of electronic and thermal Enthalpies -727.512111 Eh
Sum of electronic and thermal Free Energies -727.574046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2652 0.0250 -1.2135 3.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5905 -98.0910 -108.4616 0.0131 5.5108 0.0476

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