GENERAL INFO

Title: 000057877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 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: -1100.18774075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6275 -2.3712 0.2400 3.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0396 -148.4899 -157.3795 -11.9926 1.9084 2.6299

JOB |

Energies

Energy Value Units
SCF Done: -1100.18770172 Eh
Zero-point correction 0.520549 Eh
Thermal correction to Energy 0.550088 Eh
Thermal correction to Enthalpy 0.551032 Eh
Thermal correction to Gibbs Free Energy 0.456491 Eh
Sum of electronic and zero-point Energies -1099.667153 Eh
Sum of electronic and thermal Energies -1099.637614 Eh
Sum of electronic and thermal Enthalpies -1099.636669 Eh
Sum of electronic and thermal Free Energies -1099.731211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5764 -2.4091 0.3729 3.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9950 -149.0580 -157.6264 -12.0285 3.0205 1.8827

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