GENERAL INFO

Title: /39 39_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474760
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: -842.489273238 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4784 3.1513 0.3904 8.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7308 -111.6024 -99.6159 5.7095 -0.2108 -5.0619

JOB |

Energies

Energy Value Units
SCF Done: -842.489273238 Eh
Zero-point correction 0.233012 Eh
Thermal correction to Energy 0.247890 Eh
Thermal correction to Enthalpy 0.248834 Eh
Thermal correction to Gibbs Free Energy 0.186800 Eh
Sum of electronic and zero-point Energies -842.256261 Eh
Sum of electronic and thermal Energies -842.241383 Eh
Sum of electronic and thermal Enthalpies -842.240439 Eh
Sum of electronic and thermal Free Energies -842.302473 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4784 3.1513 0.3904 8.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7308 -111.6024 -99.6159 5.7095 -0.2108 -5.0619

JOB |

Energies

Energy Value Units
SCF Done: -843.076896823 Eh

Energy Value Units
HF -843.0768968 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4269 3.1156 0.3929 8.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0701 -112.5012 -99.9466 5.1946 -0.3320 -5.2247

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