GENERAL INFO

Title: 000254483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O5
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: -1298.66122998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4249 -3.9878 -1.5449 4.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6844 -150.0043 -172.6256 -3.8778 4.5580 -9.2715

JOB |

Energies

Energy Value Units
SCF Done: -1298.66124069 Eh
Zero-point correction 0.418422 Eh
Thermal correction to Energy 0.444275 Eh
Thermal correction to Enthalpy 0.445219 Eh
Thermal correction to Gibbs Free Energy 0.361153 Eh
Sum of electronic and zero-point Energies -1298.242818 Eh
Sum of electronic and thermal Energies -1298.216966 Eh
Sum of electronic and thermal Enthalpies -1298.216022 Eh
Sum of electronic and thermal Free Energies -1298.300088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 -4.0797 -1.2456 4.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8564 -151.9504 -171.4548 -3.6720 3.0586 -10.6307

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