GENERAL INFO

Title: /122 122_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476657
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BO5P
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: -1249.30788261 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0283 6.0093 1.3967 6.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7742 -125.0452 -120.3583 -9.4066 -3.8897 -2.1699

JOB |

Energies

Energy Value Units
SCF Done: -1249.30788261 Eh
Zero-point correction 0.334778 Eh
Thermal correction to Energy 0.358200 Eh
Thermal correction to Enthalpy 0.359145 Eh
Thermal correction to Gibbs Free Energy 0.278628 Eh
Sum of electronic and zero-point Energies -1248.973105 Eh
Sum of electronic and thermal Energies -1248.949682 Eh
Sum of electronic and thermal Enthalpies -1248.948738 Eh
Sum of electronic and thermal Free Energies -1249.029255 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0283 6.0093 1.3967 6.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7742 -125.0451 -120.3584 -9.4066 -3.8897 -2.1699

JOB |

Energies

Energy Value Units
SCF Done: -1250.46355967 Eh

Energy Value Units
HF -1250.4635597 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2488 6.1033 1.2231 7.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3020 -125.8251 -120.8795 -10.2620 -3.9738 -2.1963

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