GENERAL INFO

Title: IMesSe_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323350
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C21H24N2Se
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: -3323.92619517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4474 3.6998 0.0040 4.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0707 -151.4753 -146.0256 7.6752 4.9383 3.2038

JOB |

Energies

Energy Value Units
SCF Done: -3323.92619517 Eh
Zero-point correction 0.399715 Eh
Thermal correction to Energy 0.424521 Eh
Thermal correction to Enthalpy 0.425465 Eh
Thermal correction to Gibbs Free Energy 0.344057 Eh
Sum of electronic and zero-point Energies -3323.526480 Eh
Sum of electronic and thermal Energies -3323.501674 Eh
Sum of electronic and thermal Enthalpies -3323.500730 Eh
Sum of electronic and thermal Free Energies -3323.582138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4474 3.6998 0.0040 4.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0706 -151.4753 -146.0256 7.6752 4.9383 3.2038

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