GENERAL INFO

Title: 000206906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2O2
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: -1039.85731945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 -0.8998 -1.8490 2.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9504 -141.1985 -136.7581 -7.4503 1.0462 -1.2637

JOB |

Energies

Energy Value Units
SCF Done: -1039.85729025 Eh
Zero-point correction 0.483682 Eh
Thermal correction to Energy 0.510138 Eh
Thermal correction to Enthalpy 0.511082 Eh
Thermal correction to Gibbs Free Energy 0.426989 Eh
Sum of electronic and zero-point Energies -1039.373608 Eh
Sum of electronic and thermal Energies -1039.347152 Eh
Sum of electronic and thermal Enthalpies -1039.346208 Eh
Sum of electronic and thermal Free Energies -1039.430302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1961 -0.8417 1.8316 2.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1278 -142.7308 -137.1180 8.6213 1.3987 0.8337

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