GENERAL INFO

Title: /119 119_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476600
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H29BN4P
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: -944.848539624 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6530 -0.3716 2.8821 4.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9622 -100.5406 -109.4179 0.5507 -0.2888 0.1598

JOB |

Energies

Energy Value Units
SCF Done: -944.848539624 Eh
Zero-point correction 0.393977 Eh
Thermal correction to Energy 0.417732 Eh
Thermal correction to Enthalpy 0.418676 Eh
Thermal correction to Gibbs Free Energy 0.339470 Eh
Sum of electronic and zero-point Energies -944.454563 Eh
Sum of electronic and thermal Energies -944.430808 Eh
Sum of electronic and thermal Enthalpies -944.429863 Eh
Sum of electronic and thermal Free Energies -944.509069 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6530 -0.3716 2.8821 4.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9622 -100.5406 -109.4179 0.5507 -0.2888 0.1598

JOB |

Energies

Energy Value Units
SCF Done: -945.643000546 Eh

Energy Value Units
HF -945.6430005 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5330 -0.3378 2.8198 4.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6956 -101.6813 -110.1712 0.5992 -0.2268 0.1408

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