GENERAL INFO

Title: 000147418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78064
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: -807.505929235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.3867 -0.7064 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9254 -106.6389 -124.4061 -0.0027 0.0037 -0.9297

JOB |

Energies

Energy Value Units
SCF Done: -807.505907985 Eh
Zero-point correction 0.355470 Eh
Thermal correction to Energy 0.374952 Eh
Thermal correction to Enthalpy 0.375896 Eh
Thermal correction to Gibbs Free Energy 0.307453 Eh
Sum of electronic and zero-point Energies -807.150438 Eh
Sum of electronic and thermal Energies -807.130956 Eh
Sum of electronic and thermal Enthalpies -807.130012 Eh
Sum of electronic and thermal Free Energies -807.198455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.4453 -0.4626 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9289 -107.3202 -123.9900 -0.0016 0.0075 2.5827

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