GENERAL INFO

Title: /48 48_TMA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474981
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H39BN3
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: -1202.11937816 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 4.0913 3.6775 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0858 -176.1462 -172.6925 -3.9743 -5.1389 10.7667

JOB |

Energies

Energy Value Units
SCF Done: -1202.11937816 Eh
Zero-point correction 0.604301 Eh
Thermal correction to Energy 0.638808 Eh
Thermal correction to Enthalpy 0.639752 Eh
Thermal correction to Gibbs Free Energy 0.535076 Eh
Sum of electronic and zero-point Energies -1201.515077 Eh
Sum of electronic and thermal Energies -1201.480570 Eh
Sum of electronic and thermal Enthalpies -1201.479626 Eh
Sum of electronic and thermal Free Energies -1201.584303 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 4.0913 3.6775 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0859 -176.1462 -172.6925 -3.9743 -5.1389 10.7667

JOB |

Energies

Energy Value Units
SCF Done: -1203.39479983 Eh

Energy Value Units
HF -1203.3947998 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6505 3.8933 3.5572 5.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8275 -177.7851 -174.1781 -4.1256 -5.0661 10.6020

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