GENERAL INFO

Title: 000268521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2
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: -1112.43170641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5674 1.0536 3.3228 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3865 -143.2277 -159.3382 11.0576 2.3911 4.4209

JOB |

Energies

Energy Value Units
SCF Done: -1112.43174274 Eh
Zero-point correction 0.430771 Eh
Thermal correction to Energy 0.456688 Eh
Thermal correction to Enthalpy 0.457632 Eh
Thermal correction to Gibbs Free Energy 0.372080 Eh
Sum of electronic and zero-point Energies -1112.000972 Eh
Sum of electronic and thermal Energies -1111.975055 Eh
Sum of electronic and thermal Enthalpies -1111.974111 Eh
Sum of electronic and thermal Free Energies -1112.059663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5780 -1.4117 3.1856 3.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4570 -144.1508 -160.9181 9.6462 -2.4950 -2.6418

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