GENERAL INFO

Title: 000226179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4
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: -1224.61855902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1559 0.9909 -0.2523 1.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2512 -156.0868 -156.1710 -4.8918 -10.3962 -9.7834

JOB |

Energies

Energy Value Units
SCF Done: -1224.61851969 Eh
Zero-point correction 0.434227 Eh
Thermal correction to Energy 0.460136 Eh
Thermal correction to Enthalpy 0.461080 Eh
Thermal correction to Gibbs Free Energy 0.377016 Eh
Sum of electronic and zero-point Energies -1224.184293 Eh
Sum of electronic and thermal Energies -1224.158384 Eh
Sum of electronic and thermal Enthalpies -1224.157440 Eh
Sum of electronic and thermal Free Energies -1224.241504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 0.8052 0.6193 1.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3691 -146.7239 -164.0964 4.9643 -13.2740 2.5020

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