GENERAL INFO

Title: /117 117_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476556
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H40BNP
Calculation type: Geometry optimization Minimum
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: -1510.75430560 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 -2.4623 -3.2975 4.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5435 -200.6326 -189.0378 0.2581 4.4247 5.0120

JOB |

Energies

Energy Value Units
SCF Done: -1510.75430560 Eh
Zero-point correction 0.620509 Eh
Thermal correction to Energy 0.655286 Eh
Thermal correction to Enthalpy 0.656230 Eh
Thermal correction to Gibbs Free Energy 0.552903 Eh
Sum of electronic and zero-point Energies -1510.133797 Eh
Sum of electronic and thermal Energies -1510.099020 Eh
Sum of electronic and thermal Enthalpies -1510.098076 Eh
Sum of electronic and thermal Free Energies -1510.201402 Eh

Spin

S^2

S**2 before annihilation = 0.7880

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 -2.4623 -3.2975 4.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5435 -200.6326 -189.0378 0.2581 4.4247 5.0120

JOB |

Energies

Energy Value Units
SCF Done: -1512.11260004 Eh

Energy Value Units
HF -1512.1126 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7635 -2.4210 -3.1875 4.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8227 -201.6370 -190.1408 0.1924 4.2912 5.2259

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