GENERAL INFO

Title: /100 100_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474098
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BO5P
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: -1018.44018714 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6237 1.5640 0.4579 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6819 -82.7287 -94.6212 -0.4282 -5.2545 1.0654

JOB |

Energies

Energy Value Units
SCF Done: -1018.44018714 Eh
Zero-point correction 0.247899 Eh
Thermal correction to Energy 0.268587 Eh
Thermal correction to Enthalpy 0.269531 Eh
Thermal correction to Gibbs Free Energy 0.194616 Eh
Sum of electronic and zero-point Energies -1018.192288 Eh
Sum of electronic and thermal Energies -1018.171600 Eh
Sum of electronic and thermal Enthalpies -1018.170656 Eh
Sum of electronic and thermal Free Energies -1018.245571 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6237 1.5640 0.4579 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6819 -82.7287 -94.6212 -0.4282 -5.2545 1.0654

JOB |

Energies

Energy Value Units
SCF Done: -1019.36177589 Eh

Energy Value Units
HF -1019.3617759 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6556 1.6830 0.2523 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1122 -83.6655 -95.0518 -0.3214 -5.4801 1.1475

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