GENERAL INFO

Title: 000252813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO4
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: -1211.00107594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3119 -0.5346 1.8426 4.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8039 -159.5476 -163.0430 12.4317 -12.5827 -0.8371

JOB |

Energies

Energy Value Units
SCF Done: -1211.00110664 Eh
Zero-point correction 0.489520 Eh
Thermal correction to Energy 0.516701 Eh
Thermal correction to Enthalpy 0.517645 Eh
Thermal correction to Gibbs Free Energy 0.431899 Eh
Sum of electronic and zero-point Energies -1210.511586 Eh
Sum of electronic and thermal Energies -1210.484406 Eh
Sum of electronic and thermal Enthalpies -1210.483462 Eh
Sum of electronic and thermal Free Energies -1210.569208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3521 0.1806 -1.8171 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5516 -159.9936 -163.2895 -10.3231 15.2406 -1.2541

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