GENERAL INFO

Title: 000268670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164253
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: -727.757345970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 6.7529 0.5850 6.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0314 -123.7555 -102.2389 -2.6712 3.0274 1.3705

JOB |

Energies

Energy Value Units
SCF Done: -727.757423353 Eh
Zero-point correction 0.276445 Eh
Thermal correction to Energy 0.292727 Eh
Thermal correction to Enthalpy 0.293671 Eh
Thermal correction to Gibbs Free Energy 0.232077 Eh
Sum of electronic and zero-point Energies -727.480978 Eh
Sum of electronic and thermal Energies -727.464696 Eh
Sum of electronic and thermal Enthalpies -727.463752 Eh
Sum of electronic and thermal Free Energies -727.525346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -6.7817 0.6211 6.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8986 -123.2601 -103.8508 3.6441 -3.8030 5.6203

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