GENERAL INFO

Title: 000100781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1212.21840869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9668 2.4502 -5.4522 6.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8387 -159.5762 -166.4510 -27.7613 -11.0275 -9.6163

JOB |

Energies

Energy Value Units
SCF Done: -1212.21833011 Eh
Zero-point correction 0.516979 Eh
Thermal correction to Energy 0.543016 Eh
Thermal correction to Enthalpy 0.543960 Eh
Thermal correction to Gibbs Free Energy 0.460933 Eh
Sum of electronic and zero-point Energies -1211.701351 Eh
Sum of electronic and thermal Energies -1211.675314 Eh
Sum of electronic and thermal Enthalpies -1211.674370 Eh
Sum of electronic and thermal Free Energies -1211.757397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 2.5840 -5.3668 6.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9413 -161.2159 -167.8233 -28.3961 -12.3530 -10.9371

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