GENERAL INFO

Title: /131 131_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476847
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIP
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: -1133.86171204 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8168 -0.6404 4.3373 5.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4839 -116.4830 -130.4399 0.3685 -3.9802 3.1212

JOB |

Energies

Energy Value Units
SCF Done: -1133.86171204 Eh
Zero-point correction 0.312708 Eh
Thermal correction to Energy 0.333267 Eh
Thermal correction to Enthalpy 0.334211 Eh
Thermal correction to Gibbs Free Energy 0.257816 Eh
Sum of electronic and zero-point Energies -1133.549004 Eh
Sum of electronic and thermal Energies -1133.528445 Eh
Sum of electronic and thermal Enthalpies -1133.527501 Eh
Sum of electronic and thermal Free Energies -1133.603896 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8168 -0.6404 4.3373 5.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4839 -116.4830 -130.4399 0.3685 -3.9802 3.1212

JOB |

Energies

Energy Value Units
SCF Done: -1134.52648494 Eh

Energy Value Units
HF -1134.5264849 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6330 -0.6300 4.2461 5.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3864 -117.0656 -130.9041 0.2675 -3.9375 3.1633

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