GENERAL INFO

Title: 000054526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34752
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: -1154.27748391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3516 2.5957 -2.4787 4.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6707 -158.3777 -154.7740 12.6328 -2.6655 -5.0374

JOB |

Energies

Energy Value Units
SCF Done: -1154.27733111 Eh
Zero-point correction 0.520357 Eh
Thermal correction to Energy 0.548225 Eh
Thermal correction to Enthalpy 0.549169 Eh
Thermal correction to Gibbs Free Energy 0.457526 Eh
Sum of electronic and zero-point Energies -1153.756974 Eh
Sum of electronic and thermal Energies -1153.729106 Eh
Sum of electronic and thermal Enthalpies -1153.728162 Eh
Sum of electronic and thermal Free Energies -1153.819805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4187 2.4170 -2.5923 4.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4314 -157.6997 -154.6181 13.5298 -3.0791 -4.7169

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