GENERAL INFO

Title: IMesNNCHCO2Me_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323332
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: -1298.29141023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 1.7485 1.5593 2.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2726 -163.5302 -177.8568 -1.7756 0.8000 3.5954

JOB |

Energies

Energy Value Units
SCF Done: -1298.29141023 Eh
Zero-point correction 0.479557 Eh
Thermal correction to Energy 0.510096 Eh
Thermal correction to Enthalpy 0.511040 Eh
Thermal correction to Gibbs Free Energy 0.417257 Eh
Sum of electronic and zero-point Energies -1297.811853 Eh
Sum of electronic and thermal Energies -1297.781315 Eh
Sum of electronic and thermal Enthalpies -1297.780370 Eh
Sum of electronic and thermal Free Energies -1297.874153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 1.7485 1.5593 2.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2726 -163.5302 -177.8568 -1.7756 0.8000 3.5954

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