GENERAL INFO

Title: 000201194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119708
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: -1336.61917488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 4.4955 -0.7000 4.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3560 -168.3767 -161.9419 20.1099 17.3771 -1.0335

JOB |

Energies

Energy Value Units
SCF Done: -1336.61884519 Eh
Zero-point correction 0.426269 Eh
Thermal correction to Energy 0.451062 Eh
Thermal correction to Enthalpy 0.452006 Eh
Thermal correction to Gibbs Free Energy 0.368722 Eh
Sum of electronic and zero-point Energies -1336.192576 Eh
Sum of electronic and thermal Energies -1336.167783 Eh
Sum of electronic and thermal Enthalpies -1336.166839 Eh
Sum of electronic and thermal Free Energies -1336.250123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4101 -4.5695 0.3577 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3839 -168.4503 -165.1200 15.3274 -19.6148 3.7168

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