GENERAL INFO

Title: /121 121_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476629
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H25BO5P
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: -1480.10334897 Eh

Spin

S^2

S**2 before annihilation = 0.7673

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 3.5037 0.3865 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8423 -144.3299 -159.8818 -0.9022 3.6896 -3.2527

JOB |

Energies

Energy Value Units
SCF Done: -1480.10334897 Eh
Zero-point correction 0.416913 Eh
Thermal correction to Energy 0.446054 Eh
Thermal correction to Enthalpy 0.446998 Eh
Thermal correction to Gibbs Free Energy 0.353706 Eh
Sum of electronic and zero-point Energies -1479.686436 Eh
Sum of electronic and thermal Energies -1479.657295 Eh
Sum of electronic and thermal Enthalpies -1479.656351 Eh
Sum of electronic and thermal Free Energies -1479.749643 Eh

Spin

S^2

S**2 before annihilation = 0.7673

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 3.5037 0.3865 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8422 -144.3299 -159.8818 -0.9022 3.6896 -3.2527

JOB |

Energies

Energy Value Units
SCF Done: -1481.50133520 Eh

Energy Value Units
HF -1481.5013352 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1072 3.4131 0.2403 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1272 -145.3858 -161.5015 -0.6790 3.1294 -2.9930

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