GENERAL INFO

Title: 000029454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -652.900296914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 1.3216 0.9069 1.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0731 -89.4056 -95.8587 -6.4148 -2.5480 5.9292

JOB |

Energies

Energy Value Units
SCF Done: -652.900306568 Eh
Zero-point correction 0.289150 Eh
Thermal correction to Energy 0.303201 Eh
Thermal correction to Enthalpy 0.304145 Eh
Thermal correction to Gibbs Free Energy 0.248256 Eh
Sum of electronic and zero-point Energies -652.611157 Eh
Sum of electronic and thermal Energies -652.597105 Eh
Sum of electronic and thermal Enthalpies -652.596161 Eh
Sum of electronic and thermal Free Energies -652.652051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 -1.5758 -0.2928 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8615 -86.7308 -98.7596 -6.6158 -2.2914 2.9764

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