GENERAL INFO

Title: /106 106_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476311
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H22BN2
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: -870.705592712 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -4.2240 0.0853 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4404 -143.1374 -122.6796 0.0481 2.3664 0.4232

JOB |

Energies

Energy Value Units
SCF Done: -870.705592712 Eh
Zero-point correction 0.372116 Eh
Thermal correction to Energy 0.391735 Eh
Thermal correction to Enthalpy 0.392679 Eh
Thermal correction to Gibbs Free Energy 0.321036 Eh
Sum of electronic and zero-point Energies -870.333476 Eh
Sum of electronic and thermal Energies -870.313858 Eh
Sum of electronic and thermal Enthalpies -870.312914 Eh
Sum of electronic and thermal Free Energies -870.384557 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -4.2240 0.0853 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4404 -143.1374 -122.6796 0.0481 2.3665 0.4232

JOB |

Energies

Energy Value Units
SCF Done: -871.624300440 Eh

Energy Value Units
HF -871.6243004 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.1024 0.0829 4.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9230 -143.7230 -123.2404 0.0488 2.3741 0.4242

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