GENERAL INFO

Title: /67 67_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475441
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H55BN3
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: -1516.29441695 Eh

Spin

S^2

S**2 before annihilation = 0.7636

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 -2.1195 3.5125 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5326 -233.1085 -237.8240 -0.2977 3.9326 1.9553

JOB |

Energies

Energy Value Units
SCF Done: -1516.29441695 Eh
Zero-point correction 0.828541 Eh
Thermal correction to Energy 0.871632 Eh
Thermal correction to Enthalpy 0.872577 Eh
Thermal correction to Gibbs Free Energy 0.752171 Eh
Sum of electronic and zero-point Energies -1515.465876 Eh
Sum of electronic and thermal Energies -1515.422785 Eh
Sum of electronic and thermal Enthalpies -1515.421840 Eh
Sum of electronic and thermal Free Energies -1515.542246 Eh

Spin

S^2

S**2 before annihilation = 0.7636

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 -2.1195 3.5125 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5327 -233.1085 -237.8240 -0.2977 3.9326 1.9553

JOB |

Energies

Energy Value Units
SCF Done: -1517.90189976 Eh

Energy Value Units
HF -1517.9018998 Eh

Spin

S^2

S**2 before annihilation = 0.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -2.1860 3.4471 4.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1252 -235.4947 -239.9004 -0.0962 4.1023 2.0158

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