GENERAL INFO

Title: 000153062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98417
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: -727.828717016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7020 -4.6903 -0.7560 5.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8374 -96.2301 -111.4091 -1.4148 0.4044 3.0639

JOB |

Energies

Energy Value Units
SCF Done: -727.828678707 Eh
Zero-point correction 0.279081 Eh
Thermal correction to Energy 0.294281 Eh
Thermal correction to Enthalpy 0.295225 Eh
Thermal correction to Gibbs Free Energy 0.236079 Eh
Sum of electronic and zero-point Energies -727.549598 Eh
Sum of electronic and thermal Energies -727.534397 Eh
Sum of electronic and thermal Enthalpies -727.533453 Eh
Sum of electronic and thermal Free Energies -727.592600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5463 4.9666 -0.7097 5.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3876 -98.3920 -111.4369 0.5093 1.2545 -2.6463

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