GENERAL INFO

Title: /43 43_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474862
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: -959.114401182 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4800 6.0020 0.0502 8.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5510 -128.5728 -119.7853 8.1146 1.3813 -4.7108

JOB |

Energies

Energy Value Units
SCF Done: -959.114401182 Eh
Zero-point correction 0.299461 Eh
Thermal correction to Energy 0.317135 Eh
Thermal correction to Enthalpy 0.318079 Eh
Thermal correction to Gibbs Free Energy 0.248703 Eh
Sum of electronic and zero-point Energies -958.814940 Eh
Sum of electronic and thermal Energies -958.797267 Eh
Sum of electronic and thermal Enthalpies -958.796322 Eh
Sum of electronic and thermal Free Energies -958.865698 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4800 6.0020 0.0502 8.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5510 -128.5728 -119.7854 8.1146 1.3813 -4.7108

JOB |

Energies

Energy Value Units
SCF Done: -959.822616114 Eh

Energy Value Units
HF -959.8226161 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 5.9783 0.0641 8.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5157 -129.8731 -120.2527 7.8741 1.2625 -4.9138

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