GENERAL INFO

Title: /88 88_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475909
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BIN3
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: -916.270208822 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 -5.7018 0.6598 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8944 -112.3299 -110.6600 1.4042 -6.0352 -2.8368

JOB |

Energies

Energy Value Units
SCF Done: -916.270208822 Eh
Zero-point correction 0.290291 Eh
Thermal correction to Energy 0.306596 Eh
Thermal correction to Enthalpy 0.307540 Eh
Thermal correction to Gibbs Free Energy 0.242375 Eh
Sum of electronic and zero-point Energies -915.979918 Eh
Sum of electronic and thermal Energies -915.963613 Eh
Sum of electronic and thermal Enthalpies -915.962669 Eh
Sum of electronic and thermal Free Energies -916.027834 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 -5.7018 0.6598 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8944 -112.3299 -110.6600 1.4042 -6.0352 -2.8368

JOB |

Energies

Energy Value Units
SCF Done: -916.942018669 Eh

Energy Value Units
HF -916.9420187 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1965 -5.6793 0.6434 6.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0444 -113.1479 -111.5839 1.3058 -5.9506 -3.0153

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