GENERAL INFO

Title: /117 117_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476558
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H40BNP
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1510.70903763 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7364 -2.2629 2.8082 4.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6480 -190.3025 -189.6613 -0.8957 0.5089 -4.1853

JOB |

Energies

Energy Value Units
SCF Done: -1510.70903763 Eh
Zero-point correction 0.615229 Eh
Thermal correction to Energy 0.649158 Eh
Thermal correction to Enthalpy 0.650102 Eh
Thermal correction to Gibbs Free Energy 0.549708 Eh
Sum of electronic and zero-point Energies -1510.093809 Eh
Sum of electronic and thermal Energies -1510.059880 Eh
Sum of electronic and thermal Enthalpies -1510.058935 Eh
Sum of electronic and thermal Free Energies -1510.159330 Eh

Spin

S^2

S**2 before annihilation = 0.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7364 -2.2629 2.8082 4.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6479 -190.3025 -189.6613 -0.8957 0.5089 -4.1853

JOB |

Energies

Energy Value Units
SCF Done: -1512.06406014 Eh

Energy Value Units
HF -1512.0640601 Eh

Spin

S^2

S**2 before annihilation = 0.7642

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7128 -2.2989 2.6979 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8970 -191.6900 -190.7878 -0.8361 0.2031 -4.4195

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