GENERAL INFO

Title: 000047546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1077.91550867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 0.6280 -0.1009 0.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0927 -147.9544 -149.2470 0.0411 5.1663 1.9125

JOB |

Energies

Energy Value Units
SCF Done: -1077.91550256 Eh
Zero-point correction 0.495406 Eh
Thermal correction to Energy 0.518619 Eh
Thermal correction to Enthalpy 0.519564 Eh
Thermal correction to Gibbs Free Energy 0.442028 Eh
Sum of electronic and zero-point Energies -1077.420096 Eh
Sum of electronic and thermal Energies -1077.396883 Eh
Sum of electronic and thermal Enthalpies -1077.395939 Eh
Sum of electronic and thermal Free Energies -1077.473474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6774 0.6423 -0.0621 0.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2242 -148.2831 -148.8905 -0.1585 5.2738 2.0460

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