GENERAL INFO

Title: /39 39_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474766
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN2
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: -487.567232876 Eh

Spin

S^2

S**2 before annihilation = 0.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 -2.5732 -3.8304 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9674 -73.1952 -80.6816 -0.7011 -2.0681 -7.7335

JOB |

Energies

Energy Value Units
SCF Done: -487.567232876 Eh
Zero-point correction 0.256945 Eh
Thermal correction to Energy 0.270438 Eh
Thermal correction to Enthalpy 0.271383 Eh
Thermal correction to Gibbs Free Energy 0.216352 Eh
Sum of electronic and zero-point Energies -487.310288 Eh
Sum of electronic and thermal Energies -487.296795 Eh
Sum of electronic and thermal Enthalpies -487.295850 Eh
Sum of electronic and thermal Free Energies -487.350881 Eh

Spin

S^2

S**2 before annihilation = 0.7803

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 -2.5732 -3.8304 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9674 -73.1952 -80.6816 -0.7011 -2.0681 -7.7335

JOB |

Energies

Energy Value Units
SCF Done: -488.093493451 Eh

Energy Value Units
HF -488.0934935 Eh

Spin

S^2

S**2 before annihilation = 0.7787

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6220 -2.5618 -3.7601 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8656 -73.6257 -80.9983 -0.7578 -2.2371 -7.6674

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