GENERAL INFO

Title: /39 39_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474759
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: -842.502957486 Eh

Spin

S^2

S**2 before annihilation = 0.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7285 1.9197 0.1003 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5277 -112.1181 -103.2295 -5.8649 2.8998 4.1993

JOB |

Energies

Energy Value Units
SCF Done: -842.502957486 Eh
Zero-point correction 0.231827 Eh
Thermal correction to Energy 0.246749 Eh
Thermal correction to Enthalpy 0.247693 Eh
Thermal correction to Gibbs Free Energy 0.185879 Eh
Sum of electronic and zero-point Energies -842.271131 Eh
Sum of electronic and thermal Energies -842.256209 Eh
Sum of electronic and thermal Enthalpies -842.255265 Eh
Sum of electronic and thermal Free Energies -842.317078 Eh

Spin

S^2

S**2 before annihilation = 0.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7285 1.9197 0.1003 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5277 -112.1181 -103.2295 -5.8649 2.8998 4.1993

JOB |

Energies

Energy Value Units
SCF Done: -843.092453032 Eh

Energy Value Units
HF -843.092453 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8131 1.9085 0.1405 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6343 -112.4659 -103.6614 -5.9274 2.9452 4.2333

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