GENERAL INFO

Title: /64 64_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475375
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O2
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: -675.990178545 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6025 1.5255 0.0300 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4977 -87.4369 -88.0910 1.3010 -0.0066 -0.1425

JOB |

Energies

Energy Value Units
SCF Done: -675.990178545 Eh
Zero-point correction 0.277650 Eh
Thermal correction to Energy 0.293175 Eh
Thermal correction to Enthalpy 0.294120 Eh
Thermal correction to Gibbs Free Energy 0.232866 Eh
Sum of electronic and zero-point Energies -675.712529 Eh
Sum of electronic and thermal Energies -675.697003 Eh
Sum of electronic and thermal Enthalpies -675.696059 Eh
Sum of electronic and thermal Free Energies -675.757313 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6025 1.5255 0.0300 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4977 -87.4369 -88.0910 1.3010 -0.0066 -0.1425

JOB |

Energies

Energy Value Units
SCF Done: -676.730863698 Eh

Energy Value Units
HF -676.7308637 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7551 1.8114 0.0409 4.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0895 -88.0552 -88.4647 1.9176 -0.0082 -0.1631

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