GENERAL INFO

Title: /131 131_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476844
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: -797.632989568 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0146 1.8856 -3.8472 4.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3083 -84.3086 -92.4436 -3.5408 2.5637 1.7181

JOB |

Energies

Energy Value Units
SCF Done: -797.632989568 Eh
Zero-point correction 0.309972 Eh
Thermal correction to Energy 0.327731 Eh
Thermal correction to Enthalpy 0.328675 Eh
Thermal correction to Gibbs Free Energy 0.264164 Eh
Sum of electronic and zero-point Energies -797.323017 Eh
Sum of electronic and thermal Energies -797.305258 Eh
Sum of electronic and thermal Enthalpies -797.304314 Eh
Sum of electronic and thermal Free Energies -797.368826 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0146 1.8856 -3.8472 4.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3083 -84.3086 -92.4436 -3.5408 2.5637 1.7181

JOB |

Energies

Energy Value Units
SCF Done: -798.253979972 Eh

Energy Value Units
HF -798.25398 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1738 1.7943 -3.7855 4.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8029 -84.9800 -92.7087 -3.3831 2.5212 1.7461

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