GENERAL INFO

Title: /9 9_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475942
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BF6N4O5
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: -1719.86126755 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0204 5.5869 -1.8800 9.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7802 -129.7946 -174.8174 -13.3424 5.0361 -9.1732

JOB |

Energies

Energy Value Units
SCF Done: -1719.86126755 Eh
Zero-point correction 0.274743 Eh
Thermal correction to Energy 0.301970 Eh
Thermal correction to Enthalpy 0.302914 Eh
Thermal correction to Gibbs Free Energy 0.214207 Eh
Sum of electronic and zero-point Energies -1719.586524 Eh
Sum of electronic and thermal Energies -1719.559298 Eh
Sum of electronic and thermal Enthalpies -1719.558354 Eh
Sum of electronic and thermal Free Energies -1719.647060 Eh

Spin

S^2

S**2 before annihilation = 0.7654

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0204 5.5869 -1.8800 9.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7803 -129.7946 -174.8174 -13.3424 5.0361 -9.1732

JOB |

Energies

Energy Value Units
SCF Done: -1721.82995144 Eh

Energy Value Units
HF -1721.8299514 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9504 5.4891 -1.9054 9.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9122 -130.8119 -176.6618 -13.5334 4.7480 -9.1489

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