GENERAL INFO

Title: 000295666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2
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: -727.781289628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6379 -1.5928 0.0612 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7005 -93.2406 -110.0850 -3.2447 -0.4167 2.9127

JOB |

Energies

Energy Value Units
SCF Done: -727.781303948 Eh
Zero-point correction 0.279884 Eh
Thermal correction to Energy 0.293992 Eh
Thermal correction to Enthalpy 0.294936 Eh
Thermal correction to Gibbs Free Energy 0.239354 Eh
Sum of electronic and zero-point Energies -727.501420 Eh
Sum of electronic and thermal Energies -727.487312 Eh
Sum of electronic and thermal Enthalpies -727.486368 Eh
Sum of electronic and thermal Free Energies -727.541950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6170 -1.6133 -0.0824 2.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8752 -93.1712 -110.1732 3.4774 -0.3722 -2.6432

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