GENERAL INFO

Title: 000218724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O2
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: -1041.08816663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 -1.2895 -1.9674 2.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2902 -151.8623 -152.4775 10.6131 14.4334 -4.2031

JOB |

Energies

Energy Value Units
SCF Done: -1041.08808774 Eh
Zero-point correction 0.506585 Eh
Thermal correction to Energy 0.534040 Eh
Thermal correction to Enthalpy 0.534984 Eh
Thermal correction to Gibbs Free Energy 0.444845 Eh
Sum of electronic and zero-point Energies -1040.581502 Eh
Sum of electronic and thermal Energies -1040.554047 Eh
Sum of electronic and thermal Enthalpies -1040.553103 Eh
Sum of electronic and thermal Free Energies -1040.643243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7948 -2.3171 0.0952 2.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5079 -157.4979 -148.2357 16.7020 -1.8738 1.8416

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