GENERAL INFO

Title: /43 43_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474863
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H18BIN
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: -959.146562782 Eh

Spin

S^2

S**2 before annihilation = 0.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 0.3269 0.8010 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0911 -129.7084 -121.8652 -4.6092 -4.2728 -3.7803

JOB |

Energies

Energy Value Units
SCF Done: -959.146562782 Eh
Zero-point correction 0.298465 Eh
Thermal correction to Energy 0.315972 Eh
Thermal correction to Enthalpy 0.316916 Eh
Thermal correction to Gibbs Free Energy 0.248807 Eh
Sum of electronic and zero-point Energies -958.848098 Eh
Sum of electronic and thermal Energies -958.830591 Eh
Sum of electronic and thermal Enthalpies -958.829647 Eh
Sum of electronic and thermal Free Energies -958.897756 Eh

Spin

S^2

S**2 before annihilation = 0.7858

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3080 0.3268 0.8010 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0912 -129.7084 -121.8652 -4.6092 -4.2728 -3.7803

JOB |

Energies

Energy Value Units
SCF Done: -959.856816661 Eh

Energy Value Units
HF -959.8568167 Eh

Spin

S^2

S**2 before annihilation = 0.7842

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3675 0.1949 0.8524 1.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5938 -129.8541 -122.6272 -4.6745 -4.0180 -3.7349

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