GENERAL INFO

Title: /140 140_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477052
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BIS
Calculation type: Geometry optimization TS
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: -1032.94013116 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4068 3.7554 -0.3193 6.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9322 -98.6356 -93.7293 -7.7222 1.1458 2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1032.94013116 Eh
Zero-point correction 0.188452 Eh
Thermal correction to Energy 0.202306 Eh
Thermal correction to Enthalpy 0.203250 Eh
Thermal correction to Gibbs Free Energy 0.142564 Eh
Sum of electronic and zero-point Energies -1032.751679 Eh
Sum of electronic and thermal Energies -1032.737825 Eh
Sum of electronic and thermal Enthalpies -1032.736881 Eh
Sum of electronic and thermal Free Energies -1032.797567 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4068 3.7554 -0.3193 6.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9322 -98.6356 -93.7293 -7.7222 1.1458 2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1033.45746067 Eh

Energy Value Units
HF -1033.4574607 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2008 3.5939 -0.2768 6.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9303 -98.9359 -93.8831 -7.4240 1.1178 2.4456

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