GENERAL INFO

Title: /76 76_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476177
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.46968750 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7151 -4.4294 1.6899 4.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5166 -166.8689 -176.8467 -6.8163 -5.5293 -0.2493

JOB |

Energies

Energy Value Units
SCF Done: -1252.46968750 Eh
Zero-point correction 0.528670 Eh
Thermal correction to Energy 0.557868 Eh
Thermal correction to Enthalpy 0.558812 Eh
Thermal correction to Gibbs Free Energy 0.465849 Eh
Sum of electronic and zero-point Energies -1251.941017 Eh
Sum of electronic and thermal Energies -1251.911820 Eh
Sum of electronic and thermal Enthalpies -1251.910875 Eh
Sum of electronic and thermal Free Energies -1252.003839 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7151 -4.4294 1.6899 4.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5167 -166.8689 -176.8467 -6.8163 -5.5293 -0.2493

JOB |

Energies

Energy Value Units
SCF Done: -1253.49625406 Eh

Energy Value Units
HF -1253.4962541 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8059 -4.4271 1.6321 4.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9999 -168.4998 -178.1823 -6.2473 -5.7230 -0.1830

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