GENERAL INFO

Title: IMesNSeNCHCO2Me_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323318
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C24H28N4O2Se
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: -3699.85900955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4990 -7.0210 3.7640 8.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8702 -203.1531 -190.4258 -10.1955 -2.7953 9.0103

JOB |

Energies

Energy Value Units
SCF Done: -3699.85900955 Eh
Zero-point correction 0.481097 Eh
Thermal correction to Energy 0.513366 Eh
Thermal correction to Enthalpy 0.514310 Eh
Thermal correction to Gibbs Free Energy 0.416073 Eh
Sum of electronic and zero-point Energies -3699.377912 Eh
Sum of electronic and thermal Energies -3699.345644 Eh
Sum of electronic and thermal Enthalpies -3699.344700 Eh
Sum of electronic and thermal Free Energies -3699.442936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4990 -7.0210 3.7640 8.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8702 -203.1531 -190.4258 -10.1955 -2.7953 9.0103

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