GENERAL INFO

Title: /116 116_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476519
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33BO2P
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: -1868.57193900 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4508 -6.1880 0.6701 6.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9526 -228.4590 -224.0405 -9.9557 -0.3481 -0.2386

JOB |

Energies

Energy Value Units
SCF Done: -1868.57193900 Eh
Zero-point correction 0.588863 Eh
Thermal correction to Energy 0.626295 Eh
Thermal correction to Enthalpy 0.627240 Eh
Thermal correction to Gibbs Free Energy 0.513104 Eh
Sum of electronic and zero-point Energies -1867.983076 Eh
Sum of electronic and thermal Energies -1867.945644 Eh
Sum of electronic and thermal Enthalpies -1867.944699 Eh
Sum of electronic and thermal Free Energies -1868.058835 Eh

Spin

S^2

S**2 before annihilation = 0.7878

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4508 -6.1880 0.6701 6.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9525 -228.4590 -224.0405 -9.9557 -0.3481 -0.2386

JOB |

Energies

Energy Value Units
SCF Done: -1870.31659972 Eh

Energy Value Units
HF -1870.3165997 Eh

Spin

S^2

S**2 before annihilation = 0.7861

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6014 -6.1056 0.6144 6.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7479 -229.4049 -225.0549 -10.4350 -0.3782 -0.2193

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