GENERAL INFO

Title: /40 41_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474799
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2
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: -448.284595790 Eh

Spin

S^2

S**2 before annihilation = 0.7812

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -5.1173 0.0010 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5541 -80.7645 -62.3549 -2.6029 0.0010 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -448.284595790 Eh
Zero-point correction 0.228764 Eh
Thermal correction to Energy 0.241043 Eh
Thermal correction to Enthalpy 0.241987 Eh
Thermal correction to Gibbs Free Energy 0.189167 Eh
Sum of electronic and zero-point Energies -448.055832 Eh
Sum of electronic and thermal Energies -448.043552 Eh
Sum of electronic and thermal Enthalpies -448.042608 Eh
Sum of electronic and thermal Free Energies -448.095429 Eh

Spin

S^2

S**2 before annihilation = 0.7812

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -5.1173 0.0010 5.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5541 -80.7645 -62.3549 -2.6029 0.0010 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -448.769731383 Eh

Energy Value Units
HF -448.7697314 Eh

Spin

S^2

S**2 before annihilation = 0.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 -5.0544 0.0009 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4303 -81.0129 -62.7420 -2.7836 0.0010 0.0039

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