GENERAL INFO

Title: /122 122_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476673
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H24BNO3P
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: -1117.38716957 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8933 3.6795 2.4200 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6259 -112.9571 -114.7691 -1.1843 -0.4102 -4.4403

JOB |

Energies

Energy Value Units
SCF Done: -1117.38716957 Eh
Zero-point correction 0.351278 Eh
Thermal correction to Energy 0.374324 Eh
Thermal correction to Enthalpy 0.375268 Eh
Thermal correction to Gibbs Free Energy 0.295934 Eh
Sum of electronic and zero-point Energies -1117.035891 Eh
Sum of electronic and thermal Energies -1117.012846 Eh
Sum of electronic and thermal Enthalpies -1117.011902 Eh
Sum of electronic and thermal Free Energies -1117.091236 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8933 3.6795 2.4200 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6259 -112.9571 -114.7691 -1.1843 -0.4102 -4.4403

JOB |

Energies

Energy Value Units
SCF Done: -1118.38857156 Eh

Energy Value Units
HF -1118.3885716 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 3.3993 2.3267 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3989 -114.2542 -115.4246 -1.1268 -0.4029 -4.4215

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