GENERAL INFO

Title: /92 92_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476005
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIN
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: -729.481406634 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6468 4.6916 -0.3163 6.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7818 -83.7245 -94.1472 -0.0381 -5.6146 0.9144

JOB |

Energies

Energy Value Units
SCF Done: -729.481406634 Eh
Zero-point correction 0.237509 Eh
Thermal correction to Energy 0.251909 Eh
Thermal correction to Enthalpy 0.252853 Eh
Thermal correction to Gibbs Free Energy 0.191731 Eh
Sum of electronic and zero-point Energies -729.243897 Eh
Sum of electronic and thermal Energies -729.229498 Eh
Sum of electronic and thermal Enthalpies -729.228554 Eh
Sum of electronic and thermal Free Energies -729.289676 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6468 4.6916 -0.3163 6.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7818 -83.7245 -94.1472 -0.0381 -5.6146 0.9144

JOB |

Energies

Energy Value Units
SCF Done: -729.956068607 Eh

Energy Value Units
HF -729.9560686 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4872 4.6021 -0.3544 6.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8058 -84.8927 -94.7518 -0.0242 -5.5334 0.9605

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