GENERAL INFO

Title: /56 56_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475161
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H21BO4P
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: -1326.37851630 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6207 0.9534 1.1597 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6449 -143.6051 -137.2806 -7.8789 -1.9056 -3.2407

JOB |

Energies

Energy Value Units
SCF Done: -1326.37851630 Eh
Zero-point correction 0.348270 Eh
Thermal correction to Energy 0.372824 Eh
Thermal correction to Enthalpy 0.373768 Eh
Thermal correction to Gibbs Free Energy 0.291577 Eh
Sum of electronic and zero-point Energies -1326.030246 Eh
Sum of electronic and thermal Energies -1326.005693 Eh
Sum of electronic and thermal Enthalpies -1326.004749 Eh
Sum of electronic and thermal Free Energies -1326.086939 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6207 0.9534 1.1597 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6449 -143.6051 -137.2806 -7.8788 -1.9056 -3.2407

JOB |

Energies

Energy Value Units
SCF Done: -1327.58016699 Eh

Energy Value Units
HF -1327.580167 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6903 0.7430 1.2228 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9361 -143.8332 -138.3116 -8.0144 -1.8539 -3.7173

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