GENERAL INFO

Title: /131 131_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476862
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BNP
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: -778.976748897 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3252 -0.6752 -3.0594 4.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0249 -85.9334 -96.0210 -1.4641 -2.1430 -3.1923

JOB |

Energies

Energy Value Units
SCF Done: -778.976748897 Eh
Zero-point correction 0.342176 Eh
Thermal correction to Energy 0.362313 Eh
Thermal correction to Enthalpy 0.363257 Eh
Thermal correction to Gibbs Free Energy 0.292192 Eh
Sum of electronic and zero-point Energies -778.634573 Eh
Sum of electronic and thermal Energies -778.614436 Eh
Sum of electronic and thermal Enthalpies -778.613492 Eh
Sum of electronic and thermal Free Energies -778.684557 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3252 -0.6752 -3.0594 4.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0249 -85.9334 -96.0210 -1.4641 -2.1430 -3.1923

JOB |

Energies

Energy Value Units
SCF Done: -779.579188502 Eh

Energy Value Units
HF -779.5791885 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2414 -0.6629 -2.9943 4.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6183 -86.7541 -96.4629 -1.4600 -2.1454 -3.1070

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