GENERAL INFO

Title: /97 97_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476105
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BINO
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: -998.559540296 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1690 -1.8348 -3.7586 4.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4900 -138.5887 -131.4745 3.3152 8.8707 -14.2354

JOB |

Energies

Energy Value Units
SCF Done: -998.559540296 Eh
Zero-point correction 0.344952 Eh
Thermal correction to Energy 0.363359 Eh
Thermal correction to Enthalpy 0.364304 Eh
Thermal correction to Gibbs Free Energy 0.294970 Eh
Sum of electronic and zero-point Energies -998.214588 Eh
Sum of electronic and thermal Energies -998.196181 Eh
Sum of electronic and thermal Enthalpies -998.195237 Eh
Sum of electronic and thermal Free Energies -998.264571 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1690 -1.8348 -3.7586 4.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4900 -138.5887 -131.4745 3.3152 8.8707 -14.2354

JOB |

Energies

Energy Value Units
SCF Done: -999.325684215 Eh

Energy Value Units
HF -999.3256842 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1305 -1.6955 -3.6513 4.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2178 -139.2378 -132.1216 3.6069 8.3507 -14.0533

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