GENERAL INFO

Title: 000031805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 4
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: -1170.49966533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1693 2.7036 -3.0779 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2450 -151.4336 -149.1745 -21.4812 2.5641 1.9937

JOB |

Energies

Energy Value Units
SCF Done: -1170.49955079 Eh
Zero-point correction 0.443385 Eh
Thermal correction to Energy 0.466562 Eh
Thermal correction to Enthalpy 0.467506 Eh
Thermal correction to Gibbs Free Energy 0.390660 Eh
Sum of electronic and zero-point Energies -1170.056166 Eh
Sum of electronic and thermal Energies -1170.032989 Eh
Sum of electronic and thermal Enthalpies -1170.032045 Eh
Sum of electronic and thermal Free Energies -1170.108891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4277 1.8849 3.3946 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0756 -146.3318 -149.7564 19.2273 6.0170 -1.0805

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