GENERAL INFO

Title: /128 128_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476791
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H11BIN2
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: -781.151126033 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2903 4.6559 -1.0113 7.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4089 -89.7130 -97.4083 0.9996 1.3850 -4.4665

JOB |

Energies

Energy Value Units
SCF Done: -781.151126033 Eh
Zero-point correction 0.187381 Eh
Thermal correction to Energy 0.200297 Eh
Thermal correction to Enthalpy 0.201241 Eh
Thermal correction to Gibbs Free Energy 0.143115 Eh
Sum of electronic and zero-point Energies -780.963745 Eh
Sum of electronic and thermal Energies -780.950829 Eh
Sum of electronic and thermal Enthalpies -780.949885 Eh
Sum of electronic and thermal Free Energies -781.008011 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2903 4.6559 -1.0113 7.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4089 -89.7130 -97.4083 0.9996 1.3850 -4.4665

JOB |

Energies

Energy Value Units
SCF Done: -781.678313303 Eh

Energy Value Units
HF -781.6783133 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2399 4.5220 -0.9373 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7575 -90.1951 -97.6186 0.7525 1.0037 -4.7551

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