GENERAL INFO

Title: 000213152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O
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: -1037.28103264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0070 -0.2280 -3.2893 3.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1740 -143.6928 -150.3870 -1.9164 -5.1196 1.8712

JOB |

Energies

Energy Value Units
SCF Done: -1037.28080454 Eh
Zero-point correction 0.430881 Eh
Thermal correction to Energy 0.453014 Eh
Thermal correction to Enthalpy 0.453958 Eh
Thermal correction to Gibbs Free Energy 0.379556 Eh
Sum of electronic and zero-point Energies -1036.849924 Eh
Sum of electronic and thermal Energies -1036.827791 Eh
Sum of electronic and thermal Enthalpies -1036.826846 Eh
Sum of electronic and thermal Free Energies -1036.901248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5511 -0.6306 -3.3430 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8950 -144.1431 -150.2433 -2.7043 3.5314 -3.3546

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