GENERAL INFO

Title: 000144472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 2
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: -1039.80051197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0642 -1.3748 -2.1029 6.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0415 -140.9654 -149.0174 -5.9114 -6.6027 -0.7580

JOB |

Energies

Energy Value Units
SCF Done: -1039.80040293 Eh
Zero-point correction 0.483147 Eh
Thermal correction to Energy 0.510031 Eh
Thermal correction to Enthalpy 0.510975 Eh
Thermal correction to Gibbs Free Energy 0.426774 Eh
Sum of electronic and zero-point Energies -1039.317256 Eh
Sum of electronic and thermal Energies -1039.290372 Eh
Sum of electronic and thermal Enthalpies -1039.289428 Eh
Sum of electronic and thermal Free Energies -1039.373628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0573 1.7680 1.8119 6.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6696 -141.5651 -148.2375 8.0140 4.9510 -1.1446

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