GENERAL INFO

Title: 000231865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34N2O2
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: -1117.20230645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7366 0.8248 2.2362 4.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3859 -154.4327 -157.9375 0.1057 14.2788 3.9227

JOB |

Energies

Energy Value Units
SCF Done: -1117.20225154 Eh
Zero-point correction 0.524950 Eh
Thermal correction to Energy 0.551146 Eh
Thermal correction to Enthalpy 0.552090 Eh
Thermal correction to Gibbs Free Energy 0.465899 Eh
Sum of electronic and zero-point Energies -1116.677302 Eh
Sum of electronic and thermal Energies -1116.651105 Eh
Sum of electronic and thermal Enthalpies -1116.650161 Eh
Sum of electronic and thermal Free Energies -1116.736353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0657 -1.4589 -0.9982 4.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1948 -153.2443 -162.2805 -1.5060 -5.6518 -2.4332

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