GENERAL INFO

Title: /26 26_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474458
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H11BIN4
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: -966.723467026 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9978 -5.1273 1.7360 6.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2792 -102.6586 -117.1628 -1.4137 -9.8387 -1.3700

JOB |

Energies

Energy Value Units
SCF Done: -966.723467026 Eh
Zero-point correction 0.214022 Eh
Thermal correction to Energy 0.229589 Eh
Thermal correction to Enthalpy 0.230533 Eh
Thermal correction to Gibbs Free Energy 0.165502 Eh
Sum of electronic and zero-point Energies -966.509445 Eh
Sum of electronic and thermal Energies -966.493878 Eh
Sum of electronic and thermal Enthalpies -966.492934 Eh
Sum of electronic and thermal Free Energies -966.557966 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9978 -5.1273 1.7360 6.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2792 -102.6586 -117.1628 -1.4137 -9.8387 -1.3700

JOB |

Energies

Energy Value Units
SCF Done: -967.453863153 Eh

Energy Value Units
HF -967.4538632 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8776 -5.0300 1.8148 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1901 -102.9805 -118.2580 -1.9641 -9.2738 -1.4660

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