GENERAL INFO

Title: /65 65_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475395
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: -740.475500839 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3699 -2.0276 -1.4557 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0797 -121.0733 -108.6710 9.4902 -3.3101 1.6567

JOB |

Energies

Energy Value Units
SCF Done: -740.475500839 Eh
Zero-point correction 0.444730 Eh
Thermal correction to Energy 0.468217 Eh
Thermal correction to Enthalpy 0.469161 Eh
Thermal correction to Gibbs Free Energy 0.391641 Eh
Sum of electronic and zero-point Energies -740.030771 Eh
Sum of electronic and thermal Energies -740.007284 Eh
Sum of electronic and thermal Enthalpies -740.006340 Eh
Sum of electronic and thermal Free Energies -740.083860 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3699 -2.0276 -1.4557 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0797 -121.0733 -108.6710 9.4902 -3.3101 1.6567

JOB |

Energies

Energy Value Units
SCF Done: -741.273599510 Eh

Energy Value Units
HF -741.2735995 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2618 -1.9830 -1.4446 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3871 -122.1206 -109.8701 9.2868 -3.3022 1.5566

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