GENERAL INFO

Title: 000276144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O4
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: -1225.76993340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8391 -0.0228 -1.8013 1.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6410 -154.5345 -149.7959 11.2182 3.3800 2.8193

JOB |

Energies

Energy Value Units
SCF Done: -1225.76994800 Eh
Zero-point correction 0.454142 Eh
Thermal correction to Energy 0.482447 Eh
Thermal correction to Enthalpy 0.483391 Eh
Thermal correction to Gibbs Free Energy 0.395236 Eh
Sum of electronic and zero-point Energies -1225.315806 Eh
Sum of electronic and thermal Energies -1225.287501 Eh
Sum of electronic and thermal Enthalpies -1225.286557 Eh
Sum of electronic and thermal Free Energies -1225.374712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 0.9195 1.6530 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9510 -161.9880 -151.9999 -10.9574 -0.8773 4.2121

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