GENERAL INFO

Title: /140 140_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477053
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BIS
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: -1032.96627992 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0415 2.6347 0.1831 5.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6843 -91.5989 -92.7010 -2.8197 -6.4945 -2.5597

JOB |

Energies

Energy Value Units
SCF Done: -1032.96627992 Eh
Zero-point correction 0.189876 Eh
Thermal correction to Energy 0.204140 Eh
Thermal correction to Enthalpy 0.205084 Eh
Thermal correction to Gibbs Free Energy 0.144158 Eh
Sum of electronic and zero-point Energies -1032.776404 Eh
Sum of electronic and thermal Energies -1032.762140 Eh
Sum of electronic and thermal Enthalpies -1032.761196 Eh
Sum of electronic and thermal Free Energies -1032.822122 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0415 2.6347 0.1831 5.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6843 -91.5989 -92.7010 -2.8197 -6.4945 -2.5597

JOB |

Energies

Energy Value Units
SCF Done: -1033.48019283 Eh

Energy Value Units
HF -1033.4801928 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9188 2.5921 0.2141 5.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4738 -92.2802 -93.0112 -2.8230 -6.4321 -2.6400

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