GENERAL INFO

Title: /92 92_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476011
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BN2
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: -374.541669735 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0892 3.5952 2.5961 5.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9739 -65.3629 -62.5040 3.7847 0.0826 -3.3989

JOB |

Energies

Energy Value Units
SCF Done: -374.541669735 Eh
Zero-point correction 0.260528 Eh
Thermal correction to Energy 0.273742 Eh
Thermal correction to Enthalpy 0.274686 Eh
Thermal correction to Gibbs Free Energy 0.220856 Eh
Sum of electronic and zero-point Energies -374.281142 Eh
Sum of electronic and thermal Energies -374.267928 Eh
Sum of electronic and thermal Enthalpies -374.266984 Eh
Sum of electronic and thermal Free Energies -374.320813 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0892 3.5952 2.5961 5.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9739 -65.3629 -62.5040 3.7847 0.0826 -3.3989

JOB |

Energies

Energy Value Units
SCF Done: -374.953915707 Eh

Energy Value Units
HF -374.9539157 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9881 3.4346 2.4717 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9953 -65.7772 -63.1695 3.7836 0.0526 -3.2579

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