GENERAL INFO

Title: 000216248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O3
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: -1241.58352553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0716 -1.3487 3.1655 6.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5752 -164.8647 -144.0378 11.8347 4.5151 -8.6174

JOB |

Energies

Energy Value Units
SCF Done: -1241.58348162 Eh
Zero-point correction 0.428055 Eh
Thermal correction to Energy 0.455340 Eh
Thermal correction to Enthalpy 0.456285 Eh
Thermal correction to Gibbs Free Energy 0.365739 Eh
Sum of electronic and zero-point Energies -1241.155427 Eh
Sum of electronic and thermal Energies -1241.128141 Eh
Sum of electronic and thermal Enthalpies -1241.127197 Eh
Sum of electronic and thermal Free Energies -1241.217743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0840 2.0909 -2.7110 6.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5236 -162.1658 -148.4661 -12.1055 -7.3773 -12.2734

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