GENERAL INFO

Title: 000152737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.945241484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6689 1.5855 -0.3877 1.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1261 -63.8523 -101.6425 -0.7703 2.5932 -3.7569

JOB |

Energies

Energy Value Units
SCF Done: -672.945198345 Eh
Zero-point correction 0.276761 Eh
Thermal correction to Energy 0.290731 Eh
Thermal correction to Enthalpy 0.291675 Eh
Thermal correction to Gibbs Free Energy 0.235762 Eh
Sum of electronic and zero-point Energies -672.668437 Eh
Sum of electronic and thermal Energies -672.654468 Eh
Sum of electronic and thermal Enthalpies -672.653524 Eh
Sum of electronic and thermal Free Energies -672.709437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 -1.1961 -0.4282 1.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3258 -63.9147 -101.6837 0.9337 -3.4543 2.7139

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