GENERAL INFO

Title: /122 122_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476654
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23BO7P
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: -1438.87316728 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7269 -2.3766 0.3482 3.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4093 -136.0210 -142.9441 -11.9033 11.8043 7.4346

JOB |

Energies

Energy Value Units
SCF Done: -1438.87316728 Eh
Zero-point correction 0.371875 Eh
Thermal correction to Energy 0.399869 Eh
Thermal correction to Enthalpy 0.400813 Eh
Thermal correction to Gibbs Free Energy 0.309210 Eh
Sum of electronic and zero-point Energies -1438.501292 Eh
Sum of electronic and thermal Energies -1438.473298 Eh
Sum of electronic and thermal Enthalpies -1438.472354 Eh
Sum of electronic and thermal Free Energies -1438.563957 Eh

Spin

S^2

S**2 before annihilation = 0.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7269 -2.3766 0.3482 3.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4093 -136.0210 -142.9441 -11.9033 11.8043 7.4346

JOB |

Energies

Energy Value Units
SCF Done: -1440.24964892 Eh

Energy Value Units
HF -1440.2496489 Eh

Spin

S^2

S**2 before annihilation = 0.7687

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7636 -1.9517 0.1125 3.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4298 -137.0932 -143.7991 -11.7721 11.7837 7.6669

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