GENERAL INFO

Title: /74 74_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475608
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN3
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: -991.247440015 Eh

Spin

S^2

S**2 before annihilation = 0.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1473 1.5165 1.1426 2.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2439 -117.6508 -127.6573 2.5685 9.9214 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -991.247440015 Eh
Zero-point correction 0.277342 Eh
Thermal correction to Energy 0.294790 Eh
Thermal correction to Enthalpy 0.295734 Eh
Thermal correction to Gibbs Free Energy 0.227439 Eh
Sum of electronic and zero-point Energies -990.970098 Eh
Sum of electronic and thermal Energies -990.952650 Eh
Sum of electronic and thermal Enthalpies -990.951706 Eh
Sum of electronic and thermal Free Energies -991.020001 Eh

Spin

S^2

S**2 before annihilation = 0.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1473 1.5165 1.1426 2.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2439 -117.6508 -127.6573 2.5685 9.9214 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -991.999279139 Eh

Energy Value Units
HF -991.9992791 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 1.4156 1.1980 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6464 -118.0026 -128.7919 2.4750 9.7280 0.0896

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