GENERAL INFO

Title: /112 112_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476445
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN4
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: -596.997099747 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 -6.5519 -2.6074 7.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9135 -100.0767 -79.9975 4.5008 4.1149 -10.5253

JOB |

Energies

Energy Value Units
SCF Done: -596.997099747 Eh
Zero-point correction 0.273880 Eh
Thermal correction to Energy 0.291271 Eh
Thermal correction to Enthalpy 0.292215 Eh
Thermal correction to Gibbs Free Energy 0.227075 Eh
Sum of electronic and zero-point Energies -596.723220 Eh
Sum of electronic and thermal Energies -596.705829 Eh
Sum of electronic and thermal Enthalpies -596.704885 Eh
Sum of electronic and thermal Free Energies -596.770025 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 -6.5519 -2.6074 7.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9135 -100.0767 -79.9975 4.5008 4.1149 -10.5253

JOB |

Energies

Energy Value Units
SCF Done: -597.649754582 Eh

Energy Value Units
HF -597.6497546 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5652 -6.7003 -2.5539 8.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3935 -101.8350 -80.6108 4.3760 4.0238 -10.5847

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