GENERAL INFO

Title: 000059968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: -1154.29646563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0252 1.9203 -0.2758 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0259 -158.1447 -157.6013 -12.2806 3.4829 -1.1039

JOB |

Energies

Energy Value Units
SCF Done: -1154.29640941 Eh
Zero-point correction 0.519475 Eh
Thermal correction to Energy 0.547132 Eh
Thermal correction to Enthalpy 0.548076 Eh
Thermal correction to Gibbs Free Energy 0.458073 Eh
Sum of electronic and zero-point Energies -1153.776934 Eh
Sum of electronic and thermal Energies -1153.749278 Eh
Sum of electronic and thermal Enthalpies -1153.748334 Eh
Sum of electronic and thermal Free Energies -1153.838337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 -1.9027 -0.3113 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3371 -157.7591 -158.3667 13.1369 1.0281 -1.1222

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