GENERAL INFO

Title: /139 139_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477027
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BF3NP
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: -840.801737907 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9428 1.9270 0.9563 5.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7760 -65.6384 -63.0431 -1.1360 -2.3918 -2.5300

JOB |

Energies

Energy Value Units
SCF Done: -840.801737907 Eh
Zero-point correction 0.151035 Eh
Thermal correction to Energy 0.163598 Eh
Thermal correction to Enthalpy 0.164542 Eh
Thermal correction to Gibbs Free Energy 0.111833 Eh
Sum of electronic and zero-point Energies -840.650703 Eh
Sum of electronic and thermal Energies -840.638140 Eh
Sum of electronic and thermal Enthalpies -840.637196 Eh
Sum of electronic and thermal Free Energies -840.689905 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9428 1.9270 0.9563 5.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7760 -65.6384 -63.0431 -1.1360 -2.3918 -2.5300

JOB |

Energies

Energy Value Units
SCF Done: -841.540268660 Eh

Energy Value Units
HF -841.5402687 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9698 1.9156 1.0203 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3132 -65.6968 -63.2007 -1.0980 -2.2707 -2.3942

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