GENERAL INFO

Title: IMes+MeO2CCHN2_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323338
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C24H28N4O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.23554027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8064 0.0633 2.1333 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9065 -165.7077 -174.4055 -6.2407 -2.2772 5.0250

JOB |

Energies

Energy Value Units
SCF Done: -1298.23554027 Eh
Zero-point correction 0.475774 Eh
Thermal correction to Energy 0.507936 Eh
Thermal correction to Enthalpy 0.508880 Eh
Thermal correction to Gibbs Free Energy 0.410290 Eh
Sum of electronic and zero-point Energies -1297.759766 Eh
Sum of electronic and thermal Energies -1297.727605 Eh
Sum of electronic and thermal Enthalpies -1297.726660 Eh
Sum of electronic and thermal Free Energies -1297.825250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8064 0.0633 2.1333 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9065 -165.7077 -174.4055 -6.2407 -2.2771 5.0250

Report data Creative Commons License
This HTML file Creative Commons License