GENERAL INFO

Title: /13 13_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474160
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BF6N4O4
Calculation type: Geometry optimization Minimum
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: -1606.72033011 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8417 2.5702 -0.1755 8.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8855 -128.4337 -142.4735 -12.1521 6.5342 -1.3602

JOB |

Energies

Energy Value Units
SCF Done: -1606.72033011 Eh
Zero-point correction 0.270617 Eh
Thermal correction to Energy 0.296397 Eh
Thermal correction to Enthalpy 0.297341 Eh
Thermal correction to Gibbs Free Energy 0.212277 Eh
Sum of electronic and zero-point Energies -1606.449713 Eh
Sum of electronic and thermal Energies -1606.423933 Eh
Sum of electronic and thermal Enthalpies -1606.422989 Eh
Sum of electronic and thermal Free Energies -1606.508053 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8417 2.5702 -0.1755 8.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8855 -128.4337 -142.4735 -12.1521 6.5342 -1.3601

JOB |

Energies

Energy Value Units
SCF Done: -1608.56089817 Eh

Energy Value Units
HF -1608.5608982 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8104 2.2602 -0.1103 8.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1427 -129.1366 -143.9045 -12.4651 6.5012 -1.8323

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