GENERAL INFO

Title: /72 72_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475565
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BIN3
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: -989.984614156 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3011 9.8835 -3.7487 11.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3912 -135.2329 -108.4290 -5.7684 -6.2236 2.4195

JOB |

Energies

Energy Value Units
SCF Done: -989.984614156 Eh
Zero-point correction 0.254977 Eh
Thermal correction to Energy 0.272222 Eh
Thermal correction to Enthalpy 0.273166 Eh
Thermal correction to Gibbs Free Energy 0.204500 Eh
Sum of electronic and zero-point Energies -989.729637 Eh
Sum of electronic and thermal Energies -989.712392 Eh
Sum of electronic and thermal Enthalpies -989.711448 Eh
Sum of electronic and thermal Free Energies -989.780114 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3011 9.8835 -3.7487 11.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3912 -135.2329 -108.4290 -5.7684 -6.2236 2.4195

JOB |

Energies

Energy Value Units
SCF Done: -990.734026861 Eh

Energy Value Units
HF -990.7340269 Eh

Spin

S^2

S**2 before annihilation = 0.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7074 9.7449 -3.5506 11.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3489 -137.3002 -109.2575 -6.3132 -6.3930 2.3637

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