GENERAL INFO

Title: 000285234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O
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: -1039.65390287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6455 -1.9645 -0.0922 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2675 -146.8953 -147.7979 3.7320 7.5718 -1.1627

JOB |

Energies

Energy Value Units
SCF Done: -1039.65392783 Eh
Zero-point correction 0.471920 Eh
Thermal correction to Energy 0.496119 Eh
Thermal correction to Enthalpy 0.497063 Eh
Thermal correction to Gibbs Free Energy 0.418221 Eh
Sum of electronic and zero-point Energies -1039.182007 Eh
Sum of electronic and thermal Energies -1039.157809 Eh
Sum of electronic and thermal Enthalpies -1039.156865 Eh
Sum of electronic and thermal Free Energies -1039.235706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2676 -2.5308 0.2674 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1562 -148.4638 -148.6162 -2.3977 6.6067 2.6274

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