GENERAL INFO

Title: /23 23_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474390
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H22BN2
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: -908.793178223 Eh

Spin

S^2

S**2 before annihilation = 0.7892

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 0.3775 -0.6837 1.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8301 -127.9760 -144.6440 2.7740 -5.7765 9.2982

JOB |

Energies

Energy Value Units
SCF Done: -908.793178223 Eh
Zero-point correction 0.379072 Eh
Thermal correction to Energy 0.400330 Eh
Thermal correction to Enthalpy 0.401274 Eh
Thermal correction to Gibbs Free Energy 0.326574 Eh
Sum of electronic and zero-point Energies -908.414106 Eh
Sum of electronic and thermal Energies -908.392848 Eh
Sum of electronic and thermal Enthalpies -908.391904 Eh
Sum of electronic and thermal Free Energies -908.466605 Eh

Spin

S^2

S**2 before annihilation = 0.7892

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 0.3775 -0.6837 1.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8300 -127.9760 -144.6440 2.7740 -5.7765 9.2982

JOB |

Energies

Energy Value Units
SCF Done: -909.754332516 Eh

Energy Value Units
HF -909.7543325 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0582 0.3821 -0.6796 1.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2536 -128.6060 -145.4615 2.7040 -5.6515 9.3840

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