GENERAL INFO

Title: /118 118_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476578
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BF9NO3P
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: -1896.69412850 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 -0.2181 -0.7645 1.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0539 -156.1641 -148.2105 -0.7393 6.1836 3.0929

JOB |

Energies

Energy Value Units
SCF Done: -1896.69412850 Eh
Zero-point correction 0.291097 Eh
Thermal correction to Energy 0.319537 Eh
Thermal correction to Enthalpy 0.320481 Eh
Thermal correction to Gibbs Free Energy 0.225546 Eh
Sum of electronic and zero-point Energies -1896.403032 Eh
Sum of electronic and thermal Energies -1896.374592 Eh
Sum of electronic and thermal Enthalpies -1896.373648 Eh
Sum of electronic and thermal Free Energies -1896.468582 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 -0.2181 -0.7645 1.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0538 -156.1641 -148.2105 -0.7393 6.1836 3.0929

JOB |

Energies

Energy Value Units
SCF Done: -1898.66927968 Eh

Energy Value Units
HF -1898.6692797 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3377 -0.3336 -0.6803 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7580 -156.8091 -148.4218 -0.1979 5.9280 2.9471

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