GENERAL INFO

Title: /65 65_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475389
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H27BIN2
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: -1095.35996310 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 7.1933 -0.1013 7.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2427 -142.0932 -150.4140 -5.7564 10.9819 -8.2333

JOB |

Energies

Energy Value Units
SCF Done: -1095.35996310 Eh
Zero-point correction 0.415641 Eh
Thermal correction to Energy 0.439629 Eh
Thermal correction to Enthalpy 0.440573 Eh
Thermal correction to Gibbs Free Energy 0.358470 Eh
Sum of electronic and zero-point Energies -1094.944322 Eh
Sum of electronic and thermal Energies -1094.920334 Eh
Sum of electronic and thermal Enthalpies -1094.919390 Eh
Sum of electronic and thermal Free Energies -1095.001493 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 7.1933 -0.1013 7.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2427 -142.0932 -150.4140 -5.7564 10.9819 -8.2333

JOB |

Energies

Energy Value Units
SCF Done: -1096.21867741 Eh

Energy Value Units
HF -1096.2186774 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 7.0676 0.0789 7.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7208 -143.4546 -151.3444 -5.3563 10.9070 -8.3607

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