GENERAL INFO

Title: /85 85_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475833
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN4
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: -967.973221407 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7348 -1.0542 4.8342 12.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2866 -104.9584 -119.6107 1.3808 9.5067 -10.5275

JOB |

Energies

Energy Value Units
SCF Done: -967.973221407 Eh
Zero-point correction 0.237614 Eh
Thermal correction to Energy 0.253974 Eh
Thermal correction to Enthalpy 0.254918 Eh
Thermal correction to Gibbs Free Energy 0.188339 Eh
Sum of electronic and zero-point Energies -967.735607 Eh
Sum of electronic and thermal Energies -967.719248 Eh
Sum of electronic and thermal Enthalpies -967.718303 Eh
Sum of electronic and thermal Free Energies -967.784882 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7348 -1.0542 4.8342 12.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2866 -104.9584 -119.6107 1.3808 9.5067 -10.5275

JOB |

Energies

Energy Value Units
SCF Done: -968.701478259 Eh

Energy Value Units
HF -968.7014783 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5778 -1.1001 4.6096 12.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1344 -106.0127 -120.9241 1.2073 9.5763 -10.6180

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