GENERAL INFO

Title: /112 112_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476446
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: -596.980461314 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1598 -6.8706 -2.2338 7.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5032 -96.9112 -84.1484 -3.8624 -10.7442 -2.8617

JOB |

Energies

Energy Value Units
SCF Done: -596.980461314 Eh
Zero-point correction 0.271647 Eh
Thermal correction to Energy 0.289057 Eh
Thermal correction to Enthalpy 0.290001 Eh
Thermal correction to Gibbs Free Energy 0.226036 Eh
Sum of electronic and zero-point Energies -596.708814 Eh
Sum of electronic and thermal Energies -596.691405 Eh
Sum of electronic and thermal Enthalpies -596.690460 Eh
Sum of electronic and thermal Free Energies -596.754426 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1598 -6.8706 -2.2338 7.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5032 -96.9112 -84.1484 -3.8624 -10.7442 -2.8617

JOB |

Energies

Energy Value Units
SCF Done: -597.632613886 Eh

Energy Value Units
HF -597.6326139 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 -6.9032 -2.0643 7.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3694 -98.4087 -84.6634 -3.9881 -10.6293 -2.6861

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