GENERAL INFO

Title: 000260233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O4
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: -1261.42280440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4727 0.0004 -0.0015 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2122 -163.5356 -152.9559 0.0079 0.0001 8.2841

JOB |

Energies

Energy Value Units
SCF Done: -1261.42271916 Eh
Zero-point correction 0.416054 Eh
Thermal correction to Energy 0.441111 Eh
Thermal correction to Enthalpy 0.442056 Eh
Thermal correction to Gibbs Free Energy 0.357476 Eh
Sum of electronic and zero-point Energies -1261.006666 Eh
Sum of electronic and thermal Energies -1260.981608 Eh
Sum of electronic and thermal Enthalpies -1260.980664 Eh
Sum of electronic and thermal Free Energies -1261.065243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.4726 -0.0007 1.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1241 -153.7591 -162.3663 -0.0016 8.9202 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License