GENERAL INFO

Title: /9 9_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475945
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H10BF6N4O3
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: -1530.29799116 Eh

Spin

S^2

S**2 before annihilation = 0.7964

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1255 -7.1141 0.0985 14.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9758 -140.0437 -149.1240 -6.9578 0.6448 -2.1900

JOB |

Energies

Energy Value Units
SCF Done: -1530.29799116 Eh
Zero-point correction 0.240065 Eh
Thermal correction to Energy 0.263703 Eh
Thermal correction to Enthalpy 0.264647 Eh
Thermal correction to Gibbs Free Energy 0.183697 Eh
Sum of electronic and zero-point Energies -1530.057926 Eh
Sum of electronic and thermal Energies -1530.034288 Eh
Sum of electronic and thermal Enthalpies -1530.033344 Eh
Sum of electronic and thermal Free Energies -1530.114294 Eh

Spin

S^2

S**2 before annihilation = 0.7964

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1255 -7.1141 0.0985 14.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9758 -140.0437 -149.1240 -6.9578 0.6448 -2.1900

JOB |

Energies

Energy Value Units
SCF Done: -1532.04859409 Eh

Energy Value Units
HF -1532.0485941 Eh

Spin

S^2

S**2 before annihilation = 0.7954

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2450 -7.0831 0.0932 15.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1160 -141.1178 -150.4060 -7.5160 0.2770 -2.2452

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