GENERAL INFO

Title: 000213300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124890
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: -1037.27255979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 -3.4105 0.2715 3.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5467 -149.0329 -139.5562 -1.9820 -6.5805 3.2119

JOB |

Energies

Energy Value Units
SCF Done: -1037.27245713 Eh
Zero-point correction 0.430548 Eh
Thermal correction to Energy 0.451694 Eh
Thermal correction to Enthalpy 0.452639 Eh
Thermal correction to Gibbs Free Energy 0.379698 Eh
Sum of electronic and zero-point Energies -1036.841909 Eh
Sum of electronic and thermal Energies -1036.820763 Eh
Sum of electronic and thermal Enthalpies -1036.819819 Eh
Sum of electronic and thermal Free Energies -1036.892759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 3.4231 -0.0057 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6096 -149.2279 -138.9587 2.1075 6.7135 2.5192

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