GENERAL INFO

Title: /104 104_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476255
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H24BN4O2
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: -979.237931207 Eh

Spin

S^2

S**2 before annihilation = 0.8159

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9935 2.1720 -0.1444 13.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6607 -108.5937 -132.8851 17.7627 -6.3682 6.6444

JOB |

Energies

Energy Value Units
SCF Done: -979.237931207 Eh
Zero-point correction 0.387238 Eh
Thermal correction to Energy 0.411317 Eh
Thermal correction to Enthalpy 0.412261 Eh
Thermal correction to Gibbs Free Energy 0.331616 Eh
Sum of electronic and zero-point Energies -978.850693 Eh
Sum of electronic and thermal Energies -978.826614 Eh
Sum of electronic and thermal Enthalpies -978.825670 Eh
Sum of electronic and thermal Free Energies -978.906315 Eh

Spin

S^2

S**2 before annihilation = 0.8159

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9935 2.1720 -0.1444 13.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6607 -108.5937 -132.8851 17.7627 -6.3682 6.6444

JOB |

Energies

Energy Value Units
SCF Done: -980.302248882 Eh

Energy Value Units
HF -980.3022489 Eh

Spin

S^2

S**2 before annihilation = 0.8125

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2780 2.1467 -0.2469 13.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1957 -110.6307 -133.6137 18.3217 -6.4405 6.9912

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