GENERAL INFO

Title: /131 131_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476852
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H23BO2P
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: -910.876686201 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8481 1.4060 -1.6218 4.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5715 -91.5250 -104.1112 -4.1538 -8.6009 0.5141

JOB |

Energies

Energy Value Units
SCF Done: -910.876686201 Eh
Zero-point correction 0.321130 Eh
Thermal correction to Energy 0.340458 Eh
Thermal correction to Enthalpy 0.341402 Eh
Thermal correction to Gibbs Free Energy 0.272882 Eh
Sum of electronic and zero-point Energies -910.555556 Eh
Sum of electronic and thermal Energies -910.536228 Eh
Sum of electronic and thermal Enthalpies -910.535284 Eh
Sum of electronic and thermal Free Energies -910.603805 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8481 1.4060 -1.6218 4.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5715 -91.5250 -104.1112 -4.1538 -8.6009 0.5141

JOB |

Energies

Energy Value Units
SCF Done: -911.627777527 Eh

Energy Value Units
HF -911.6277775 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0122 1.3021 -1.4834 4.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0070 -92.1546 -104.4253 -3.9935 -9.1445 0.3348

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