GENERAL INFO

Title: 000024804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -674.915214293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7709 -0.1069 -0.5542 0.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6059 -93.9234 -101.9811 -3.1049 -6.2009 0.0718

JOB |

Energies

Energy Value Units
SCF Done: -674.915192765 Eh
Zero-point correction 0.305675 Eh
Thermal correction to Energy 0.321655 Eh
Thermal correction to Enthalpy 0.322599 Eh
Thermal correction to Gibbs Free Energy 0.260206 Eh
Sum of electronic and zero-point Energies -674.609518 Eh
Sum of electronic and thermal Energies -674.593538 Eh
Sum of electronic and thermal Enthalpies -674.592593 Eh
Sum of electronic and thermal Free Energies -674.654987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7835 -0.0115 0.5463 0.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1430 -94.2446 -102.1450 2.5429 -6.4836 -0.6488

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