GENERAL INFO

Title: 000211842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O3
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: -1187.54476951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9048 1.6287 -1.9697 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9317 -150.4630 -148.6700 -6.7606 -1.1880 2.2505

JOB |

Energies

Energy Value Units
SCF Done: -1187.54471767 Eh
Zero-point correction 0.436258 Eh
Thermal correction to Energy 0.461596 Eh
Thermal correction to Enthalpy 0.462540 Eh
Thermal correction to Gibbs Free Energy 0.379107 Eh
Sum of electronic and zero-point Energies -1187.108459 Eh
Sum of electronic and thermal Energies -1187.083122 Eh
Sum of electronic and thermal Enthalpies -1187.082177 Eh
Sum of electronic and thermal Free Energies -1187.165610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7569 -1.5325 2.1046 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7973 -151.2325 -148.9839 6.6866 1.0604 2.5484

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