GENERAL INFO

Title: 000059238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.102599894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4693 2.7893 0.2996 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4536 -90.4666 -99.3799 0.8304 -2.0473 -1.4247

JOB |

Energies

Energy Value Units
SCF Done: -654.102471406 Eh
Zero-point correction 0.311457 Eh
Thermal correction to Energy 0.327162 Eh
Thermal correction to Enthalpy 0.328107 Eh
Thermal correction to Gibbs Free Energy 0.267412 Eh
Sum of electronic and zero-point Energies -653.791014 Eh
Sum of electronic and thermal Energies -653.775309 Eh
Sum of electronic and thermal Enthalpies -653.774365 Eh
Sum of electronic and thermal Free Energies -653.835059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4722 2.6547 0.9009 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5815 -90.6756 -99.8426 0.2308 -1.6266 0.0648

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