GENERAL INFO

Title: /116 116_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476536
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H36BNP
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: -1736.68383534 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 3.9495 1.1575 4.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6655 -213.8503 -217.7442 -1.6119 -1.5340 -1.4117

JOB |

Energies

Energy Value Units
SCF Done: -1736.68383534 Eh
Zero-point correction 0.609476 Eh
Thermal correction to Energy 0.644157 Eh
Thermal correction to Enthalpy 0.645102 Eh
Thermal correction to Gibbs Free Energy 0.542410 Eh
Sum of electronic and zero-point Energies -1736.074360 Eh
Sum of electronic and thermal Energies -1736.039678 Eh
Sum of electronic and thermal Enthalpies -1736.038734 Eh
Sum of electronic and thermal Free Energies -1736.141425 Eh

Spin

S^2

S**2 before annihilation = 0.7655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 3.9495 1.1575 4.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6655 -213.8503 -217.7441 -1.6118 -1.5340 -1.4117

JOB |

Energies

Energy Value Units
SCF Done: -1738.26972101 Eh

Energy Value Units
HF -1738.269721 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3587 3.8771 1.2494 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9120 -214.7225 -218.8678 -1.5377 -1.3498 -1.6962

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