GENERAL INFO

Title: 000157357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 5
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: -1336.69827441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9287 2.7886 0.1326 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7844 -169.5547 -164.1810 -4.2267 6.7492 -9.2271

JOB |

Energies

Energy Value Units
SCF Done: -1336.69837697 Eh
Zero-point correction 0.420807 Eh
Thermal correction to Energy 0.448182 Eh
Thermal correction to Enthalpy 0.449126 Eh
Thermal correction to Gibbs Free Energy 0.360353 Eh
Sum of electronic and zero-point Energies -1336.277570 Eh
Sum of electronic and thermal Energies -1336.250195 Eh
Sum of electronic and thermal Enthalpies -1336.249251 Eh
Sum of electronic and thermal Free Energies -1336.338024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9362 -2.2314 1.6736 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9391 -158.3968 -174.2068 -8.4363 -2.4865 5.3892

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