GENERAL INFO

Title: /9 9_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475943
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H10BF6N4O3
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: -1530.30842390 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5969 -8.7048 0.9343 13.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7569 -137.5613 -149.4900 -11.0653 0.5599 -3.9210

JOB |

Energies

Energy Value Units
SCF Done: -1530.30842390 Eh
Zero-point correction 0.241393 Eh
Thermal correction to Energy 0.265317 Eh
Thermal correction to Enthalpy 0.266261 Eh
Thermal correction to Gibbs Free Energy 0.183852 Eh
Sum of electronic and zero-point Energies -1530.067031 Eh
Sum of electronic and thermal Energies -1530.043107 Eh
Sum of electronic and thermal Enthalpies -1530.042163 Eh
Sum of electronic and thermal Free Energies -1530.124572 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5969 -8.7048 0.9343 13.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7569 -137.5613 -149.4900 -11.0653 0.5599 -3.9210

JOB |

Energies

Energy Value Units
SCF Done: -1532.05900298 Eh

Energy Value Units
HF -1532.059003 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6780 -8.6716 0.9141 13.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3399 -138.2675 -150.6515 -11.4041 0.0767 -3.8245

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