GENERAL INFO

Title: /103 103_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476636
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H38BF6N2O2
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: -2085.94333316 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1377 8.3274 1.7173 9.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0305 -246.8617 -224.3722 -7.1510 0.7893 7.4022

JOB |

Energies

Energy Value Units
SCF Done: -2085.94333316 Eh
Zero-point correction 0.652375 Eh
Thermal correction to Energy 0.695773 Eh
Thermal correction to Enthalpy 0.696718 Eh
Thermal correction to Gibbs Free Energy 0.571003 Eh
Sum of electronic and zero-point Energies -2085.290958 Eh
Sum of electronic and thermal Energies -2085.247560 Eh
Sum of electronic and thermal Enthalpies -2085.246616 Eh
Sum of electronic and thermal Free Energies -2085.372330 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1377 8.3274 1.7173 9.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0306 -246.8616 -224.3722 -7.1509 0.7894 7.4022

JOB |

Energies

Energy Value Units
SCF Done: -2088.26282722 Eh

Energy Value Units
HF -2088.2628272 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0453 8.1914 1.6304 9.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9197 -248.7704 -225.6482 -6.6704 1.0899 7.4331

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