GENERAL INFO

Title: 000201393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 4
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: -1223.47380997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5874 -1.0805 -0.0334 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1938 -134.5874 -165.9989 5.2106 -0.9893 -2.8896

JOB |

Energies

Energy Value Units
SCF Done: -1223.47371999 Eh
Zero-point correction 0.411817 Eh
Thermal correction to Energy 0.438289 Eh
Thermal correction to Enthalpy 0.439234 Eh
Thermal correction to Gibbs Free Energy 0.350598 Eh
Sum of electronic and zero-point Energies -1223.061903 Eh
Sum of electronic and thermal Energies -1223.035431 Eh
Sum of electronic and thermal Enthalpies -1223.034486 Eh
Sum of electronic and thermal Free Energies -1223.123122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 0.5781 -0.4130 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0873 -133.0976 -165.3396 -4.5062 -3.1057 -3.6286

Report data Creative Commons License
This HTML file Creative Commons License