GENERAL INFO

Title: /131 131_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476845
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H23BOP
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: -797.590667956 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9126 -1.0032 -5.7966 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7940 -86.7696 -95.4996 -2.4520 0.0963 -1.9522

JOB |

Energies

Energy Value Units
SCF Done: -797.590667956 Eh
Zero-point correction 0.306376 Eh
Thermal correction to Energy 0.326356 Eh
Thermal correction to Enthalpy 0.327300 Eh
Thermal correction to Gibbs Free Energy 0.255124 Eh
Sum of electronic and zero-point Energies -797.284292 Eh
Sum of electronic and thermal Energies -797.264312 Eh
Sum of electronic and thermal Enthalpies -797.263368 Eh
Sum of electronic and thermal Free Energies -797.335544 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9126 -1.0032 -5.7966 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7940 -86.7696 -95.4996 -2.4520 0.0963 -1.9522

JOB |

Energies

Energy Value Units
SCF Done: -798.218627169 Eh

Energy Value Units
HF -798.2186272 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7929 -1.0537 -5.6208 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0583 -87.5257 -95.9785 -2.2533 -0.0100 -1.8019

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