GENERAL INFO

Title: 000124199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 6 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: -1556.68876148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0110 0.1361 -3.9528 4.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9399 -174.7984 -201.1631 4.1591 -28.7746 -5.4378

JOB |

Energies

Energy Value Units
SCF Done: -1556.68873495 Eh
Zero-point correction 0.467690 Eh
Thermal correction to Energy 0.497901 Eh
Thermal correction to Enthalpy 0.498845 Eh
Thermal correction to Gibbs Free Energy 0.402897 Eh
Sum of electronic and zero-point Energies -1556.221045 Eh
Sum of electronic and thermal Energies -1556.190834 Eh
Sum of electronic and thermal Enthalpies -1556.189890 Eh
Sum of electronic and thermal Free Energies -1556.285838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0154 -0.7387 -3.8850 4.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1611 -173.6948 -202.5736 8.2958 27.2562 1.3357

Report data Creative Commons License
This HTML file Creative Commons License