GENERAL INFO

Title: /40 41_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474792
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12BIN
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: -803.182002971 Eh

Spin

S^2

S**2 before annihilation = 0.7684

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1854 1.7361 -0.5802 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2795 -101.3594 -100.6657 1.4650 1.0594 -7.6583

JOB |

Energies

Energy Value Units
SCF Done: -803.182002971 Eh
Zero-point correction 0.202720 Eh
Thermal correction to Energy 0.215611 Eh
Thermal correction to Enthalpy 0.216556 Eh
Thermal correction to Gibbs Free Energy 0.159046 Eh
Sum of electronic and zero-point Energies -802.979283 Eh
Sum of electronic and thermal Energies -802.966392 Eh
Sum of electronic and thermal Enthalpies -802.965447 Eh
Sum of electronic and thermal Free Energies -803.022957 Eh

Spin

S^2

S**2 before annihilation = 0.7684

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1854 1.7361 -0.5802 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2795 -101.3594 -100.6657 1.4650 1.0594 -7.6583

JOB |

Energies

Energy Value Units
SCF Done: -803.728777063 Eh

Energy Value Units
HF -803.7287771 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7437 2.3841 -0.4548 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6816 -100.9228 -100.8585 2.3167 0.7266 -7.8835

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