GENERAL INFO

Title: 000177851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 3 O 3
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: -1208.34429210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 0.2840 -0.7543 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3897 -154.0075 -162.6736 4.2304 2.3867 3.0503

JOB |

Energies

Energy Value Units
SCF Done: -1208.34414428 Eh
Zero-point correction 0.511237 Eh
Thermal correction to Energy 0.538727 Eh
Thermal correction to Enthalpy 0.539671 Eh
Thermal correction to Gibbs Free Energy 0.452177 Eh
Sum of electronic and zero-point Energies -1207.832907 Eh
Sum of electronic and thermal Energies -1207.805418 Eh
Sum of electronic and thermal Enthalpies -1207.804474 Eh
Sum of electronic and thermal Free Energies -1207.891967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6422 0.3468 -0.7258 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5624 -154.5295 -162.1780 4.0024 2.6149 3.5678

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