GENERAL INFO

Title: /13 13_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474164
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BF6N4O2
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: -1417.10191234 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9054 1.3708 1.3544 10.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5182 -125.0725 -132.9130 -9.0409 -12.7644 0.1952

JOB |

Energies

Energy Value Units
SCF Done: -1417.10191234 Eh
Zero-point correction 0.230646 Eh
Thermal correction to Energy 0.253749 Eh
Thermal correction to Enthalpy 0.254693 Eh
Thermal correction to Gibbs Free Energy 0.173865 Eh
Sum of electronic and zero-point Energies -1416.871267 Eh
Sum of electronic and thermal Energies -1416.848163 Eh
Sum of electronic and thermal Enthalpies -1416.847219 Eh
Sum of electronic and thermal Free Energies -1416.928047 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9054 1.3708 1.3544 10.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5182 -125.0725 -132.9130 -9.0409 -12.7644 0.1952

JOB |

Energies

Energy Value Units
SCF Done: -1418.72728273 Eh

Energy Value Units
HF -1418.7272827 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9100 1.1843 1.3711 10.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2479 -125.9354 -134.2126 -8.9473 -12.9181 0.3624

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