GENERAL INFO

Title: 000198506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119391
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: -1249.04564349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6404 0.3630 2.7606 3.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3332 -172.9146 -167.8767 -17.6805 -0.2956 -7.0756

JOB |

Energies

Energy Value Units
SCF Done: -1249.04566931 Eh
Zero-point correction 0.491343 Eh
Thermal correction to Energy 0.521502 Eh
Thermal correction to Enthalpy 0.522447 Eh
Thermal correction to Gibbs Free Energy 0.425820 Eh
Sum of electronic and zero-point Energies -1248.554326 Eh
Sum of electronic and thermal Energies -1248.524167 Eh
Sum of electronic and thermal Enthalpies -1248.523223 Eh
Sum of electronic and thermal Free Energies -1248.619850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2827 1.1580 -1.6145 3.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7805 -173.2682 -165.4932 20.2656 0.7717 -1.4461

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