GENERAL INFO

Title: /41 41_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474818
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BIN
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: -921.039086465 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1218 -1.0238 0.4230 9.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5330 -124.8765 -112.8957 4.5407 0.2897 -0.4696

JOB |

Energies

Energy Value Units
SCF Done: -921.039086465 Eh
Zero-point correction 0.289258 Eh
Thermal correction to Energy 0.307420 Eh
Thermal correction to Enthalpy 0.308364 Eh
Thermal correction to Gibbs Free Energy 0.236328 Eh
Sum of electronic and zero-point Energies -920.749828 Eh
Sum of electronic and thermal Energies -920.731666 Eh
Sum of electronic and thermal Enthalpies -920.730722 Eh
Sum of electronic and thermal Free Energies -920.802758 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1218 -1.0238 0.4230 9.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5330 -124.8765 -112.8957 4.5407 0.2897 -0.4696

JOB |

Energies

Energy Value Units
SCF Done: -921.710523673 Eh

Energy Value Units
HF -921.7105237 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0253 -1.0155 0.4399 9.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2648 -125.5601 -113.2236 4.0139 0.1346 -0.5123

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