GENERAL INFO

Title: /33 33_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474625
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BF3IN2
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: -1427.24373463 Eh

Spin

S^2

S**2 before annihilation = 0.7648

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2468 -1.7140 -0.8652 6.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5416 -166.3646 -154.7973 13.3636 3.6788 3.6350

JOB |

Energies

Energy Value Units
SCF Done: -1427.24373463 Eh
Zero-point correction 0.331905 Eh
Thermal correction to Energy 0.356101 Eh
Thermal correction to Enthalpy 0.357045 Eh
Thermal correction to Gibbs Free Energy 0.272612 Eh
Sum of electronic and zero-point Energies -1426.911829 Eh
Sum of electronic and thermal Energies -1426.887634 Eh
Sum of electronic and thermal Enthalpies -1426.886690 Eh
Sum of electronic and thermal Free Energies -1426.971122 Eh

Spin

S^2

S**2 before annihilation = 0.7648

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2468 -1.7140 -0.8652 6.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5417 -166.3646 -154.7973 13.3636 3.6788 3.6350

JOB |

Energies

Energy Value Units
SCF Done: -1428.49742083 Eh

Energy Value Units
HF -1428.4974208 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0720 -1.7323 -0.7669 6.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9236 -167.4652 -155.7373 13.5504 3.6954 3.3064

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