GENERAL INFO

Title: 000235701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137117
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: -1042.24749170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 0.8557 0.4265 2.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7164 -144.5366 -150.8154 -7.2257 -3.1811 2.0775

JOB |

Energies

Energy Value Units
SCF Done: -1042.24740027 Eh
Zero-point correction 0.536961 Eh
Thermal correction to Energy 0.560873 Eh
Thermal correction to Enthalpy 0.561817 Eh
Thermal correction to Gibbs Free Energy 0.481849 Eh
Sum of electronic and zero-point Energies -1041.710440 Eh
Sum of electronic and thermal Energies -1041.686527 Eh
Sum of electronic and thermal Enthalpies -1041.685583 Eh
Sum of electronic and thermal Free Energies -1041.765551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3177 0.7168 0.6077 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7287 -146.0837 -149.0223 -5.9723 -4.8993 3.5544

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