GENERAL INFO

Title: /121 121_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476644
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H24BIO3P
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: -1703.10869615 Eh

Spin

S^2

S**2 before annihilation = 0.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6998 3.2747 5.2381 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2782 -178.2616 -168.0379 0.0160 1.5569 -0.5625

JOB |

Energies

Energy Value Units
SCF Done: -1703.10869615 Eh
Zero-point correction 0.409313 Eh
Thermal correction to Energy 0.438181 Eh
Thermal correction to Enthalpy 0.439125 Eh
Thermal correction to Gibbs Free Energy 0.341036 Eh
Sum of electronic and zero-point Energies -1702.699383 Eh
Sum of electronic and thermal Energies -1702.670515 Eh
Sum of electronic and thermal Enthalpies -1702.669571 Eh
Sum of electronic and thermal Free Energies -1702.767660 Eh

Spin

S^2

S**2 before annihilation = 0.7863

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6998 3.2747 5.2381 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2782 -178.2617 -168.0379 0.0160 1.5569 -0.5625

JOB |

Energies

Energy Value Units
SCF Done: -1704.41533218 Eh

Energy Value Units
HF -1704.4153322 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6227 3.0783 5.0226 6.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2553 -178.8206 -169.3173 -0.2757 1.6780 -1.0689

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