GENERAL INFO

Title: /100 100_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474104
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BO4P
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: -905.206877147 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 2.3744 0.6418 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3519 -83.3268 -79.2582 -2.3060 -5.7809 -3.7566

JOB |

Energies

Energy Value Units
SCF Done: -905.206877147 Eh
Zero-point correction 0.237431 Eh
Thermal correction to Energy 0.256189 Eh
Thermal correction to Enthalpy 0.257133 Eh
Thermal correction to Gibbs Free Energy 0.188851 Eh
Sum of electronic and zero-point Energies -904.969446 Eh
Sum of electronic and thermal Energies -904.950688 Eh
Sum of electronic and thermal Enthalpies -904.949744 Eh
Sum of electronic and thermal Free Energies -905.018027 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 2.3744 0.6418 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3519 -83.3268 -79.2582 -2.3060 -5.7809 -3.7566

JOB |

Energies

Energy Value Units
SCF Done: -905.998695263 Eh

Energy Value Units
HF -905.9986953 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3251 2.2923 0.6308 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7037 -83.7890 -79.7340 -2.3871 -5.3688 -3.4940

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