GENERAL INFO

Title: 000291079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182154
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: -727.782168948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8492 2.0476 0.3853 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0270 -110.6690 -99.7190 -13.7319 -0.7222 3.9070

JOB |

Energies

Energy Value Units
SCF Done: -727.782198870 Eh
Zero-point correction 0.275393 Eh
Thermal correction to Energy 0.291925 Eh
Thermal correction to Enthalpy 0.292869 Eh
Thermal correction to Gibbs Free Energy 0.231108 Eh
Sum of electronic and zero-point Energies -727.506806 Eh
Sum of electronic and thermal Energies -727.490274 Eh
Sum of electronic and thermal Enthalpies -727.489329 Eh
Sum of electronic and thermal Free Energies -727.551091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8476 -1.9634 -0.7014 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3624 -110.5085 -99.5177 13.8021 3.2236 1.2929

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