GENERAL INFO

Title: 000021891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.490915401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0018 -0.0016 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5017 -124.5874 -110.6362 0.8538 -0.1556 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -807.490900744 Eh
Zero-point correction 0.349687 Eh
Thermal correction to Energy 0.371000 Eh
Thermal correction to Enthalpy 0.371944 Eh
Thermal correction to Gibbs Free Energy 0.297211 Eh
Sum of electronic and zero-point Energies -807.141214 Eh
Sum of electronic and thermal Energies -807.119901 Eh
Sum of electronic and thermal Enthalpies -807.118957 Eh
Sum of electronic and thermal Free Energies -807.193689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0016 -0.0018 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5044 -110.6343 -124.5867 0.2231 -0.8683 -0.0196

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