GENERAL INFO

Title: 000145527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.798494749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3253 -0.0013 0.9304 10.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4461 -68.4213 -90.8603 -0.0188 -3.5536 -0.0291

JOB |

Energies

Energy Value Units
SCF Done: -596.798491715 Eh
Zero-point correction 0.262882 Eh
Thermal correction to Energy 0.275774 Eh
Thermal correction to Enthalpy 0.276718 Eh
Thermal correction to Gibbs Free Energy 0.221039 Eh
Sum of electronic and zero-point Energies -596.535609 Eh
Sum of electronic and thermal Energies -596.522718 Eh
Sum of electronic and thermal Enthalpies -596.521774 Eh
Sum of electronic and thermal Free Energies -596.577453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5154 0.0001 0.9448 10.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5764 -68.4213 -90.8997 0.0040 -3.2385 0.0032

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