GENERAL INFO

Title: 000033559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -651.712983344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 -1.5687 1.4879 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6207 -90.4873 -90.9051 -3.2420 -4.0377 -1.8713

JOB |

Energies

Energy Value Units
SCF Done: -651.713007552 Eh
Zero-point correction 0.265807 Eh
Thermal correction to Energy 0.281193 Eh
Thermal correction to Enthalpy 0.282137 Eh
Thermal correction to Gibbs Free Energy 0.221968 Eh
Sum of electronic and zero-point Energies -651.447200 Eh
Sum of electronic and thermal Energies -651.431815 Eh
Sum of electronic and thermal Enthalpies -651.430871 Eh
Sum of electronic and thermal Free Energies -651.491040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 -2.1448 0.2414 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0272 -89.1658 -93.1750 0.7046 -2.5421 -0.3606

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