GENERAL INFO

Title: 000265210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36N2O2
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: -1042.29192702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.5040 0.0009 0.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2077 -142.9936 -157.3739 0.0007 -5.9745 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1042.29192775 Eh
Zero-point correction 0.528521 Eh
Thermal correction to Energy 0.557161 Eh
Thermal correction to Enthalpy 0.558105 Eh
Thermal correction to Gibbs Free Energy 0.470429 Eh
Sum of electronic and zero-point Energies -1041.763406 Eh
Sum of electronic and thermal Energies -1041.734767 Eh
Sum of electronic and thermal Enthalpies -1041.733823 Eh
Sum of electronic and thermal Free Energies -1041.821499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.5040 -0.0010 0.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1731 -142.9631 -157.4088 0.0000 5.8919 -0.0022

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