GENERAL INFO

Title: IMes_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323324
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C21H24N2
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: -922.295951707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 1.8043 0.0015 2.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3026 -133.5823 -128.7665 6.3070 3.3180 2.1580

JOB |

Energies

Energy Value Units
SCF Done: -922.295951709 Eh
Zero-point correction 0.397641 Eh
Thermal correction to Energy 0.420925 Eh
Thermal correction to Enthalpy 0.421869 Eh
Thermal correction to Gibbs Free Energy 0.343505 Eh
Sum of electronic and zero-point Energies -921.898310 Eh
Sum of electronic and thermal Energies -921.875027 Eh
Sum of electronic and thermal Enthalpies -921.874082 Eh
Sum of electronic and thermal Free Energies -921.952447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 1.8043 0.0015 2.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3026 -133.5823 -128.7665 6.3070 3.3180 2.1580

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