GENERAL INFO

Title: 000223232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36N2O
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: -967.112158032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2682 -3.2956 0.0915 3.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1203 -130.2819 -143.9747 -14.0967 2.9306 -0.6764

JOB |

Energies

Energy Value Units
SCF Done: -967.112102327 Eh
Zero-point correction 0.522679 Eh
Thermal correction to Energy 0.549587 Eh
Thermal correction to Enthalpy 0.550532 Eh
Thermal correction to Gibbs Free Energy 0.464343 Eh
Sum of electronic and zero-point Energies -966.589423 Eh
Sum of electronic and thermal Energies -966.562515 Eh
Sum of electronic and thermal Enthalpies -966.561571 Eh
Sum of electronic and thermal Free Energies -966.647759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2743 -3.2827 -0.2967 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8997 -130.4992 -144.0670 14.0997 3.7597 0.9775

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