GENERAL INFO

Title: /93 93_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476022
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H23BOP
Calculation type: Geometry optimization Minimum
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: -1254.40643379 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 -1.0724 -4.8093 5.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1854 -139.8579 -155.3523 3.0445 6.1278 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -1254.40643379 Eh
Zero-point correction 0.387310 Eh
Thermal correction to Energy 0.409901 Eh
Thermal correction to Enthalpy 0.410845 Eh
Thermal correction to Gibbs Free Energy 0.334136 Eh
Sum of electronic and zero-point Energies -1254.019124 Eh
Sum of electronic and thermal Energies -1253.996533 Eh
Sum of electronic and thermal Enthalpies -1253.995588 Eh
Sum of electronic and thermal Free Energies -1254.072298 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 -1.0724 -4.8093 5.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1854 -139.8578 -155.3523 3.0445 6.1279 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -1255.49803949 Eh

Energy Value Units
HF -1255.4980395 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2412 -0.9796 -4.7618 5.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8058 -139.9798 -155.7536 2.7395 6.5752 -2.6786

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