GENERAL INFO

Title: /100 100_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474109
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BO3P
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: -712.288560509 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 0.9602 -3.6202 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7540 -53.4271 -64.3805 -0.7053 1.2333 2.6798

JOB |

Energies

Energy Value Units
SCF Done: -712.288560509 Eh
Zero-point correction 0.150633 Eh
Thermal correction to Energy 0.162782 Eh
Thermal correction to Enthalpy 0.163727 Eh
Thermal correction to Gibbs Free Energy 0.111865 Eh
Sum of electronic and zero-point Energies -712.137927 Eh
Sum of electronic and thermal Energies -712.125778 Eh
Sum of electronic and thermal Enthalpies -712.124834 Eh
Sum of electronic and thermal Free Energies -712.176695 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 0.9602 -3.6202 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7540 -53.4271 -64.3805 -0.7053 1.2333 2.6798

JOB |

Energies

Energy Value Units
SCF Done: -712.863359762 Eh

Energy Value Units
HF -712.8633598 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1075 1.0112 -3.4614 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3655 -53.9235 -64.1951 -0.6719 1.1704 2.6469

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