GENERAL INFO

Title: /57 57_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475202
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H47BN3
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: -1359.18579830 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 1.1750 -3.6452 3.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5067 -207.3747 -210.9356 -2.1513 1.6107 4.4289

JOB |

Energies

Energy Value Units
SCF Done: -1359.18579830 Eh
Zero-point correction 0.713312 Eh
Thermal correction to Energy 0.751075 Eh
Thermal correction to Enthalpy 0.752019 Eh
Thermal correction to Gibbs Free Energy 0.642888 Eh
Sum of electronic and zero-point Energies -1358.472486 Eh
Sum of electronic and thermal Energies -1358.434724 Eh
Sum of electronic and thermal Enthalpies -1358.433779 Eh
Sum of electronic and thermal Free Energies -1358.542911 Eh

Spin

S^2

S**2 before annihilation = 0.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 1.1750 -3.6452 3.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5065 -207.3746 -210.9356 -2.1513 1.6107 4.4289

JOB |

Energies

Energy Value Units
SCF Done: -1360.62732284 Eh

Energy Value Units
HF -1360.6273228 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 1.2169 -3.6340 3.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0302 -209.5155 -212.6630 -2.4639 1.9618 4.6761

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