GENERAL INFO

Title: 000293664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O2
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: -1167.71298922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 -2.2512 -0.1857 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1058 -164.2567 -159.2197 11.5167 -9.1726 4.7924

JOB |

Energies

Energy Value Units
SCF Done: -1167.71297941 Eh
Zero-point correction 0.450140 Eh
Thermal correction to Energy 0.474275 Eh
Thermal correction to Enthalpy 0.475219 Eh
Thermal correction to Gibbs Free Energy 0.396479 Eh
Sum of electronic and zero-point Energies -1167.262840 Eh
Sum of electronic and thermal Energies -1167.238705 Eh
Sum of electronic and thermal Enthalpies -1167.237761 Eh
Sum of electronic and thermal Free Energies -1167.316501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0745 -2.2544 0.0832 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3197 -163.9357 -159.8883 -10.6045 -9.2097 -5.1228

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