GENERAL INFO

Title: /65 65_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475396
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H31BN3
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: -740.458308920 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1381 3.8661 0.1486 6.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1122 -113.9564 -117.6550 -2.6892 -0.2309 -3.5784

JOB |

Energies

Energy Value Units
SCF Done: -740.458308920 Eh
Zero-point correction 0.441757 Eh
Thermal correction to Energy 0.465433 Eh
Thermal correction to Enthalpy 0.466377 Eh
Thermal correction to Gibbs Free Energy 0.388085 Eh
Sum of electronic and zero-point Energies -740.016552 Eh
Sum of electronic and thermal Energies -739.992876 Eh
Sum of electronic and thermal Enthalpies -739.991932 Eh
Sum of electronic and thermal Free Energies -740.070224 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1381 3.8661 0.1486 6.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1122 -113.9564 -117.6550 -2.6892 -0.2309 -3.5784

JOB |

Energies

Energy Value Units
SCF Done: -741.256744782 Eh

Energy Value Units
HF -741.2567448 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0997 3.7772 0.1755 6.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8038 -115.3702 -118.8709 -2.8684 -0.0777 -3.4047

Report data Creative Commons License
This HTML file Creative Commons License