GENERAL INFO

Title: /45 45_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474901
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN5
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: -651.113390882 Eh

Spin

S^2

S**2 before annihilation = 0.7719

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0517 -0.9570 -0.0200 3.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9171 -99.1206 -86.5956 7.2745 -0.5310 2.2362

JOB |

Energies

Energy Value Units
SCF Done: -651.113390882 Eh
Zero-point correction 0.270910 Eh
Thermal correction to Energy 0.287601 Eh
Thermal correction to Enthalpy 0.288545 Eh
Thermal correction to Gibbs Free Energy 0.223240 Eh
Sum of electronic and zero-point Energies -650.842480 Eh
Sum of electronic and thermal Energies -650.825790 Eh
Sum of electronic and thermal Enthalpies -650.824846 Eh
Sum of electronic and thermal Free Energies -650.890151 Eh

Spin

S^2

S**2 before annihilation = 0.7719

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0517 -0.9570 -0.0200 3.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9171 -99.1206 -86.5956 7.2745 -0.5310 2.2362

JOB |

Energies

Energy Value Units
SCF Done: -651.821016369 Eh

Energy Value Units
HF -651.8210164 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7166 -0.8960 -0.0032 2.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8379 -99.9746 -87.4662 7.0485 -0.4944 2.2866

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