GENERAL INFO

Title: /126 126_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476739
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BF2N3
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: -703.231447581 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 -3.4629 0.0220 4.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9724 -89.0394 -74.2790 -5.9070 0.0522 0.1040

JOB |

Energies

Energy Value Units
SCF Done: -703.231447581 Eh
Zero-point correction 0.261358 Eh
Thermal correction to Energy 0.278784 Eh
Thermal correction to Enthalpy 0.279728 Eh
Thermal correction to Gibbs Free Energy 0.214420 Eh
Sum of electronic and zero-point Energies -702.970090 Eh
Sum of electronic and thermal Energies -702.952664 Eh
Sum of electronic and thermal Enthalpies -702.951719 Eh
Sum of electronic and thermal Free Energies -703.017028 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 -3.4629 0.0220 4.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9724 -89.0394 -74.2790 -5.9070 0.0522 0.1040

JOB |

Energies

Energy Value Units
SCF Done: -704.019072521 Eh

Energy Value Units
HF -704.0190725 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 -3.4735 0.0220 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5884 -90.0034 -75.0409 -5.8602 0.0515 0.1056

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