GENERAL INFO

Title: 000131533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1249.04385420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9213 0.1448 5.9262 7.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8656 -160.4866 -179.6576 6.9775 -3.1762 -4.5398

JOB |

Energies

Energy Value Units
SCF Done: -1249.04385611 Eh
Zero-point correction 0.496701 Eh
Thermal correction to Energy 0.524195 Eh
Thermal correction to Enthalpy 0.525139 Eh
Thermal correction to Gibbs Free Energy 0.439508 Eh
Sum of electronic and zero-point Energies -1248.547155 Eh
Sum of electronic and thermal Energies -1248.519661 Eh
Sum of electronic and thermal Enthalpies -1248.518717 Eh
Sum of electronic and thermal Free Energies -1248.604348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9703 -0.1249 -5.8856 7.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7299 -160.4810 -180.2589 -6.8603 3.7820 -4.6808

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