GENERAL INFO

Title: /10 10_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474085
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H13B2IN3
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: -1014.15021237 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6614 5.3172 0.1880 7.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9809 -128.9402 -124.4210 6.8857 -1.7118 -3.4074

JOB |

Energies

Energy Value Units
SCF Done: -1014.15021237 Eh
Zero-point correction 0.242622 Eh
Thermal correction to Energy 0.260446 Eh
Thermal correction to Enthalpy 0.261391 Eh
Thermal correction to Gibbs Free Energy 0.191673 Eh
Sum of electronic and zero-point Energies -1013.907590 Eh
Sum of electronic and thermal Energies -1013.889766 Eh
Sum of electronic and thermal Enthalpies -1013.888822 Eh
Sum of electronic and thermal Free Energies -1013.958539 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6614 5.3172 0.1880 7.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9809 -128.9402 -124.4210 6.8857 -1.7117 -3.4074

JOB |

Energies

Energy Value Units
SCF Done: -1014.92178038 Eh

Energy Value Units
HF -1014.9217804 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6148 5.2780 0.2393 7.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6299 -130.3558 -124.6223 6.7064 -1.9303 -3.7147

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