GENERAL INFO

Title: /13 13_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474170
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H10BF6N4O
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: -1303.86768349 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7937 -4.1361 0.4439 9.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1156 -108.1760 -122.7011 22.4441 0.7801 0.4554

JOB |

Energies

Energy Value Units
SCF Done: -1303.86768349 Eh
Zero-point correction 0.219825 Eh
Thermal correction to Energy 0.241228 Eh
Thermal correction to Enthalpy 0.242172 Eh
Thermal correction to Gibbs Free Energy 0.164891 Eh
Sum of electronic and zero-point Energies -1303.647858 Eh
Sum of electronic and thermal Energies -1303.626456 Eh
Sum of electronic and thermal Enthalpies -1303.625512 Eh
Sum of electronic and thermal Free Energies -1303.702792 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7937 -4.1361 0.4439 9.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1155 -108.1760 -122.7011 22.4441 0.7801 0.4554

JOB |

Energies

Energy Value Units
SCF Done: -1305.36645727 Eh

Energy Value Units
HF -1305.3664573 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0036 -4.0164 0.4487 9.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8049 -109.3275 -123.5700 22.2287 0.7016 0.6089

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