GENERAL INFO

Title: /134 134_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476922
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BIN
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: -842.484142392 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1589 -0.2680 -1.9376 7.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8944 -103.8164 -109.6825 2.3848 2.6106 -8.5833

JOB |

Energies

Energy Value Units
SCF Done: -842.484142392 Eh
Zero-point correction 0.234682 Eh
Thermal correction to Energy 0.249659 Eh
Thermal correction to Enthalpy 0.250603 Eh
Thermal correction to Gibbs Free Energy 0.186822 Eh
Sum of electronic and zero-point Energies -842.249461 Eh
Sum of electronic and thermal Energies -842.234483 Eh
Sum of electronic and thermal Enthalpies -842.233539 Eh
Sum of electronic and thermal Free Energies -842.297321 Eh

Spin

S^2

S**2 before annihilation = 0.7610

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1589 -0.2680 -1.9375 7.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8944 -103.8163 -109.6825 2.3848 2.6107 -8.5833

JOB |

Energies

Energy Value Units
SCF Done: -843.073916686 Eh

Energy Value Units
HF -843.0739167 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0125 -0.3164 -1.7163 7.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3043 -104.2682 -110.1626 2.1302 2.2130 -8.4659

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