GENERAL INFO

Title: 000266309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165968
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: -1041.07711315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0710 0.1202 -0.7882 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7821 -150.6028 -154.4400 -6.0336 2.7681 11.4056

JOB |

Energies

Energy Value Units
SCF Done: -1041.07720714 Eh
Zero-point correction 0.510911 Eh
Thermal correction to Energy 0.535742 Eh
Thermal correction to Enthalpy 0.536686 Eh
Thermal correction to Gibbs Free Energy 0.455614 Eh
Sum of electronic and zero-point Energies -1040.566297 Eh
Sum of electronic and thermal Energies -1040.541465 Eh
Sum of electronic and thermal Enthalpies -1040.540521 Eh
Sum of electronic and thermal Free Energies -1040.621593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0816 -0.1057 0.7485 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2889 -151.1938 -153.6035 6.4303 -2.8431 11.4116

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