GENERAL INFO

Title: /41 41_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474819
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BIN
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: -921.015954182 Eh

Spin

S^2

S**2 before annihilation = 0.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9391 -0.1473 -0.1564 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6057 -121.0083 -121.8530 1.7179 1.7438 7.0816

JOB |

Energies

Energy Value Units
SCF Done: -921.015954182 Eh
Zero-point correction 0.287968 Eh
Thermal correction to Energy 0.304909 Eh
Thermal correction to Enthalpy 0.305853 Eh
Thermal correction to Gibbs Free Energy 0.239844 Eh
Sum of electronic and zero-point Energies -920.727986 Eh
Sum of electronic and thermal Energies -920.711045 Eh
Sum of electronic and thermal Enthalpies -920.710101 Eh
Sum of electronic and thermal Free Energies -920.776110 Eh

Spin

S^2

S**2 before annihilation = 0.7676

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9391 -0.1473 -0.1564 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6057 -121.0083 -121.8530 1.7179 1.7438 7.0816

JOB |

Energies

Energy Value Units
SCF Done: -921.687145385 Eh

Energy Value Units
HF -921.6871454 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6523 -0.4825 0.0439 5.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5175 -121.5877 -122.2581 2.6353 2.3177 6.9594

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