GENERAL INFO

Title: /19 19_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474303
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H11BIN4O
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: -1079.95199641 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1657 10.3709 0.0002 10.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2590 -122.1918 -126.5479 29.8093 0.0021 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1079.95199641 Eh
Zero-point correction 0.224295 Eh
Thermal correction to Energy 0.241395 Eh
Thermal correction to Enthalpy 0.242339 Eh
Thermal correction to Gibbs Free Energy 0.172679 Eh
Sum of electronic and zero-point Energies -1079.727701 Eh
Sum of electronic and thermal Energies -1079.710601 Eh
Sum of electronic and thermal Enthalpies -1079.709657 Eh
Sum of electronic and thermal Free Energies -1079.779318 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1657 10.3709 0.0002 10.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2590 -122.1918 -126.5479 29.8093 0.0021 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1080.80984124 Eh

Energy Value Units
HF -1080.8098412 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4892 10.4468 0.0002 11.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2114 -123.5821 -127.2098 30.9136 0.0021 -0.0033

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