GENERAL INFO

Title: /93 93_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476031
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H23BOP
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: -1254.35623619 Eh

Spin

S^2

S**2 before annihilation = 0.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3494 -1.3950 -4.3240 4.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9604 -141.3441 -153.3724 5.7972 4.8090 -3.2013

JOB |

Energies

Energy Value Units
SCF Done: -1254.35623619 Eh
Zero-point correction 0.383834 Eh
Thermal correction to Energy 0.407019 Eh
Thermal correction to Enthalpy 0.407963 Eh
Thermal correction to Gibbs Free Energy 0.329362 Eh
Sum of electronic and zero-point Energies -1253.972403 Eh
Sum of electronic and thermal Energies -1253.949217 Eh
Sum of electronic and thermal Enthalpies -1253.948273 Eh
Sum of electronic and thermal Free Energies -1254.026874 Eh

Spin

S^2

S**2 before annihilation = 0.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3494 -1.3950 -4.3240 4.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9604 -141.3441 -153.3724 5.7972 4.8090 -3.2013

JOB |

Energies

Energy Value Units
SCF Done: -1255.45355452 Eh

Energy Value Units
HF -1255.4535545 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4265 -1.3053 -4.2657 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5107 -141.7025 -153.7911 5.4876 5.0089 -3.2560

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