GENERAL INFO

Title: 000071508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.16942590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2502 -0.8300 -4.0479 17.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4214 -125.8381 -148.5430 -0.1563 -2.8486 -1.4275

JOB |

Energies

Energy Value Units
SCF Done: -1098.16926820 Eh
Zero-point correction 0.495913 Eh
Thermal correction to Energy 0.520465 Eh
Thermal correction to Enthalpy 0.521410 Eh
Thermal correction to Gibbs Free Energy 0.440814 Eh
Sum of electronic and zero-point Energies -1097.673355 Eh
Sum of electronic and thermal Energies -1097.648803 Eh
Sum of electronic and thermal Enthalpies -1097.647859 Eh
Sum of electronic and thermal Free Energies -1097.728454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7236 -1.0303 -4.3580 17.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0293 -125.7282 -148.1554 -3.1448 -3.3255 2.1685

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