GENERAL INFO

Title: 000049395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1
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: -906.819383825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2496 0.4610 -0.5407 0.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8572 -129.6902 -132.6192 4.3708 5.4394 3.3292

JOB |

Energies

Energy Value Units
SCF Done: -906.819474139 Eh
Zero-point correction 0.409520 Eh
Thermal correction to Energy 0.429486 Eh
Thermal correction to Enthalpy 0.430431 Eh
Thermal correction to Gibbs Free Energy 0.360534 Eh
Sum of electronic and zero-point Energies -906.409954 Eh
Sum of electronic and thermal Energies -906.389988 Eh
Sum of electronic and thermal Enthalpies -906.389044 Eh
Sum of electronic and thermal Free Energies -906.458940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3182 -0.4533 0.5101 0.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9017 -131.2202 -132.1768 -3.8998 -6.2212 2.6993

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