GENERAL INFO

Title: 000205603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O
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: -1092.53457954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4951 -3.9658 0.1482 3.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0291 -152.1748 -148.9452 1.1178 7.6151 5.8289

JOB |

Energies

Energy Value Units
SCF Done: -1092.53460659 Eh
Zero-point correction 0.446091 Eh
Thermal correction to Energy 0.469476 Eh
Thermal correction to Enthalpy 0.470420 Eh
Thermal correction to Gibbs Free Energy 0.391723 Eh
Sum of electronic and zero-point Energies -1092.088515 Eh
Sum of electronic and thermal Energies -1092.065130 Eh
Sum of electronic and thermal Enthalpies -1092.064186 Eh
Sum of electronic and thermal Free Energies -1092.142884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 3.9647 0.0438 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9520 -152.3995 -148.5099 1.5937 -7.7127 -5.6096

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