GENERAL INFO

Title: /78 78_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475675
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIN4
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: -1006.03777640 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8578 -0.8581 -3.1456 9.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5806 -103.1091 -125.8524 -0.1819 -3.9364 13.3156

JOB |

Energies

Energy Value Units
SCF Done: -1006.03777640 Eh
Zero-point correction 0.243593 Eh
Thermal correction to Energy 0.260402 Eh
Thermal correction to Enthalpy 0.261346 Eh
Thermal correction to Gibbs Free Energy 0.193954 Eh
Sum of electronic and zero-point Energies -1005.794184 Eh
Sum of electronic and thermal Energies -1005.777374 Eh
Sum of electronic and thermal Enthalpies -1005.776430 Eh
Sum of electronic and thermal Free Energies -1005.843822 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8578 -0.8581 -3.1456 9.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5806 -103.1091 -125.8524 -0.1819 -3.9364 13.3156

JOB |

Energies

Energy Value Units
SCF Done: -1006.80494079 Eh

Energy Value Units
HF -1006.8049408 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7696 -0.8264 -2.9643 9.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0443 -103.6628 -127.1178 0.0264 -4.1354 13.3988

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