GENERAL INFO

Title: /130 130_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476831
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BOP
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: -679.808201188 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 -4.5123 0.4809 4.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3911 -71.0849 -66.0574 -0.1805 2.4355 2.1032

JOB |

Energies

Energy Value Units
SCF Done: -679.808201188 Eh
Zero-point correction 0.222798 Eh
Thermal correction to Energy 0.236637 Eh
Thermal correction to Enthalpy 0.237581 Eh
Thermal correction to Gibbs Free Energy 0.182694 Eh
Sum of electronic and zero-point Energies -679.585403 Eh
Sum of electronic and thermal Energies -679.571564 Eh
Sum of electronic and thermal Enthalpies -679.570620 Eh
Sum of electronic and thermal Free Energies -679.625507 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 -4.5123 0.4809 4.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3911 -71.0849 -66.0574 -0.1805 2.4355 2.1032

JOB |

Energies

Energy Value Units
SCF Done: -680.305756558 Eh

Energy Value Units
HF -680.3057566 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4919 -4.4238 0.5378 4.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6253 -71.3126 -66.3761 -0.2076 2.3526 1.9846

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