GENERAL INFO

Title: /66 66_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475417
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H23BN3
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: -621.416320943 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3822 -1.8802 -1.1383 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1181 -89.1056 -96.1222 -2.1499 -7.4719 -6.6385

JOB |

Energies

Energy Value Units
SCF Done: -621.416320943 Eh
Zero-point correction 0.336479 Eh
Thermal correction to Energy 0.354729 Eh
Thermal correction to Enthalpy 0.355673 Eh
Thermal correction to Gibbs Free Energy 0.287061 Eh
Sum of electronic and zero-point Energies -621.079842 Eh
Sum of electronic and thermal Energies -621.061592 Eh
Sum of electronic and thermal Enthalpies -621.060648 Eh
Sum of electronic and thermal Free Energies -621.129260 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3822 -1.8802 -1.1383 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1181 -89.1056 -96.1222 -2.1499 -7.4719 -6.6385

JOB |

Energies

Energy Value Units
SCF Done: -622.086793115 Eh

Energy Value Units
HF -622.0867931 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3428 -1.8117 -1.1199 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2151 -90.0055 -96.9156 -2.0211 -7.3381 -6.4753

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