GENERAL INFO

Title: /66 66_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475410
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BIN2
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: -976.302283494 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6327 -3.8581 1.3709 4.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1496 -119.6076 -122.2117 -9.2061 2.7632 1.9488

JOB |

Energies

Energy Value Units
SCF Done: -976.302283494 Eh
Zero-point correction 0.306870 Eh
Thermal correction to Energy 0.326545 Eh
Thermal correction to Enthalpy 0.327489 Eh
Thermal correction to Gibbs Free Energy 0.251377 Eh
Sum of electronic and zero-point Energies -975.995414 Eh
Sum of electronic and thermal Energies -975.975739 Eh
Sum of electronic and thermal Enthalpies -975.974795 Eh
Sum of electronic and thermal Free Energies -976.050907 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6327 -3.8581 1.3709 4.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1496 -119.6076 -122.2117 -9.2061 2.7632 1.9488

JOB |

Energies

Energy Value Units
SCF Done: -977.035810122 Eh

Energy Value Units
HF -977.0358101 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6947 -3.7409 1.3687 4.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7203 -120.5818 -123.2345 -9.0080 2.7654 1.9385

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