GENERAL INFO

Title: /100 100_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474103
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: -905.231539446 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8191 -0.3934 -1.1532 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4537 -75.1927 -77.6798 2.9800 -2.7886 -0.4180

JOB |

Energies

Energy Value Units
SCF Done: -905.231539446 Eh
Zero-point correction 0.239342 Eh
Thermal correction to Energy 0.256997 Eh
Thermal correction to Enthalpy 0.257941 Eh
Thermal correction to Gibbs Free Energy 0.190835 Eh
Sum of electronic and zero-point Energies -904.992198 Eh
Sum of electronic and thermal Energies -904.974542 Eh
Sum of electronic and thermal Enthalpies -904.973598 Eh
Sum of electronic and thermal Free Energies -905.040704 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8191 -0.3934 -1.1532 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4537 -75.1927 -77.6798 2.9800 -2.7886 -0.4180

JOB |

Energies

Energy Value Units
SCF Done: -906.020238633 Eh

Energy Value Units
HF -906.0202386 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9122 -0.3506 -0.9833 4.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9816 -76.1537 -78.1513 3.0695 -2.5208 -0.3962

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