GENERAL INFO

Title: 000213151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O
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: -1036.05553536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8391 -0.1943 -3.4152 3.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6353 -141.0100 -150.1640 -1.7036 -5.7897 2.7718

JOB |

Energies

Energy Value Units
SCF Done: -1036.05541315 Eh
Zero-point correction 0.407375 Eh
Thermal correction to Energy 0.428920 Eh
Thermal correction to Enthalpy 0.429864 Eh
Thermal correction to Gibbs Free Energy 0.356919 Eh
Sum of electronic and zero-point Energies -1035.648038 Eh
Sum of electronic and thermal Energies -1035.626493 Eh
Sum of electronic and thermal Enthalpies -1035.625549 Eh
Sum of electronic and thermal Free Energies -1035.698494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 -0.4669 -3.4440 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2062 -141.8826 -149.8356 -1.8026 4.6805 -4.2570

Report data Creative Commons License
This HTML file Creative Commons License