GENERAL INFO

Title: /120 120_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476611
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H27BO2P
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: -1598.46835815 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7400 -0.6028 4.0719 4.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3275 -178.1596 -190.5640 -8.4407 -4.4061 6.0453

JOB |

Energies

Energy Value Units
SCF Done: -1598.46835815 Eh
Zero-point correction 0.482398 Eh
Thermal correction to Energy 0.510979 Eh
Thermal correction to Enthalpy 0.511923 Eh
Thermal correction to Gibbs Free Energy 0.421324 Eh
Sum of electronic and zero-point Energies -1597.985960 Eh
Sum of electronic and thermal Energies -1597.957379 Eh
Sum of electronic and thermal Enthalpies -1597.956435 Eh
Sum of electronic and thermal Free Energies -1598.047034 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7400 -0.6028 4.0719 4.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3273 -178.1595 -190.5639 -8.4406 -4.4061 6.0453

JOB |

Energies

Energy Value Units
SCF Done: -1599.93001309 Eh

Energy Value Units
HF -1599.9300131 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7834 -0.6308 4.0099 4.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8953 -179.1434 -191.0695 -8.1247 -4.6682 6.1677

Report data Creative Commons License
This HTML file Creative Commons License