GENERAL INFO

Title: 000026393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.892676819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4760 1.2730 -0.3607 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5873 -84.9304 -99.9432 -10.6572 1.0138 0.0885

JOB |

Energies

Energy Value Units
SCF Done: -652.892672768 Eh
Zero-point correction 0.290800 Eh
Thermal correction to Energy 0.305185 Eh
Thermal correction to Enthalpy 0.306129 Eh
Thermal correction to Gibbs Free Energy 0.247140 Eh
Sum of electronic and zero-point Energies -652.601872 Eh
Sum of electronic and thermal Energies -652.587488 Eh
Sum of electronic and thermal Enthalpies -652.586543 Eh
Sum of electronic and thermal Free Energies -652.645532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5233 -1.2032 0.5049 1.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6221 -85.8620 -99.8126 10.6796 -2.2570 -1.4852

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