GENERAL INFO

Title: 000164258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 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: -1391.81515214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6124 4.7197 0.0094 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6854 -163.8190 -177.6175 -16.7516 -12.8126 8.2685

JOB |

Energies

Energy Value Units
SCF Done: -1391.81509256 Eh
Zero-point correction 0.440032 Eh
Thermal correction to Energy 0.466615 Eh
Thermal correction to Enthalpy 0.467559 Eh
Thermal correction to Gibbs Free Energy 0.380869 Eh
Sum of electronic and zero-point Energies -1391.375061 Eh
Sum of electronic and thermal Energies -1391.348478 Eh
Sum of electronic and thermal Enthalpies -1391.347534 Eh
Sum of electronic and thermal Free Energies -1391.434223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5852 -4.6857 0.6405 4.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3549 -162.5280 -181.4176 18.9136 9.0520 3.9556

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