GENERAL INFO

Title: /119 119_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476601
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: -944.852661504 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 0.0532 3.1065 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9051 -100.5209 -115.0316 -0.6641 4.2179 0.0972

JOB |

Energies

Energy Value Units
SCF Done: -944.852661504 Eh
Zero-point correction 0.391918 Eh
Thermal correction to Energy 0.415664 Eh
Thermal correction to Enthalpy 0.416608 Eh
Thermal correction to Gibbs Free Energy 0.338726 Eh
Sum of electronic and zero-point Energies -944.460743 Eh
Sum of electronic and thermal Energies -944.436997 Eh
Sum of electronic and thermal Enthalpies -944.436053 Eh
Sum of electronic and thermal Free Energies -944.513936 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 0.0532 3.1065 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9051 -100.5209 -115.0316 -0.6641 4.2179 0.0972

JOB |

Energies

Energy Value Units
SCF Done: -945.645767886 Eh

Energy Value Units
HF -945.6457679 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1519 0.0948 3.0535 3.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3317 -101.5473 -115.7923 -0.6410 4.5385 0.0465

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