GENERAL INFO

Title: /119 119_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476586
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BN3O2P
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: -1076.69503220 Eh

Spin

S^2

S**2 before annihilation = 0.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6917 -1.5979 3.7774 7.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1100 -106.2962 -115.9587 -3.8319 7.9282 1.5072

JOB |

Energies

Energy Value Units
SCF Done: -1076.69503220 Eh
Zero-point correction 0.369612 Eh
Thermal correction to Energy 0.393337 Eh
Thermal correction to Enthalpy 0.394282 Eh
Thermal correction to Gibbs Free Energy 0.315395 Eh
Sum of electronic and zero-point Energies -1076.325420 Eh
Sum of electronic and thermal Energies -1076.301695 Eh
Sum of electronic and thermal Enthalpies -1076.300751 Eh
Sum of electronic and thermal Free Energies -1076.379637 Eh

Spin

S^2

S**2 before annihilation = 0.7685

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6917 -1.5979 3.7774 7.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1100 -106.2962 -115.9587 -3.8319 7.9282 1.5072

JOB |

Energies

Energy Value Units
SCF Done: -1077.64385223 Eh

Energy Value Units
HF -1077.6438522 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8250 -1.5207 3.7154 7.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4313 -107.2545 -116.7002 -3.4392 7.8602 1.2473

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