GENERAL INFO

Title: 000226289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146780
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: -1042.31680942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0002 -0.6447 0.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6001 -161.5701 -146.2316 -42.7861 -0.0572 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1042.31681511 Eh
Zero-point correction 0.535346 Eh
Thermal correction to Energy 0.561601 Eh
Thermal correction to Enthalpy 0.562545 Eh
Thermal correction to Gibbs Free Energy 0.474862 Eh
Sum of electronic and zero-point Energies -1041.781469 Eh
Sum of electronic and thermal Energies -1041.755214 Eh
Sum of electronic and thermal Enthalpies -1041.754270 Eh
Sum of electronic and thermal Free Energies -1041.841953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0007 0.6447 0.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2968 -161.8740 -146.2335 42.5464 0.0141 -0.0031

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