GENERAL INFO

Title: 000129503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67138
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: -652.896290317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 0.2379 -0.8457 1.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9276 -89.0191 -102.6228 1.6760 2.7052 -0.3660

JOB |

Energies

Energy Value Units
SCF Done: -652.896275767 Eh
Zero-point correction 0.290296 Eh
Thermal correction to Energy 0.304551 Eh
Thermal correction to Enthalpy 0.305495 Eh
Thermal correction to Gibbs Free Energy 0.249593 Eh
Sum of electronic and zero-point Energies -652.605979 Eh
Sum of electronic and thermal Energies -652.591725 Eh
Sum of electronic and thermal Enthalpies -652.590781 Eh
Sum of electronic and thermal Free Energies -652.646682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4835 -0.2829 0.8612 1.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4464 -88.9236 -102.7079 -2.0838 -2.2635 -0.2170

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