GENERAL INFO

Title: /103 103_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476233
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H40BF6N2O4
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: -2275.50282887 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3611 10.1051 1.4981 11.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0480 -258.9647 -258.2512 20.9370 -7.0370 9.2049

JOB |

Energies

Energy Value Units
SCF Done: -2275.50282887 Eh
Zero-point correction 0.689507 Eh
Thermal correction to Energy 0.736059 Eh
Thermal correction to Enthalpy 0.737003 Eh
Thermal correction to Gibbs Free Energy 0.606484 Eh
Sum of electronic and zero-point Energies -2274.813322 Eh
Sum of electronic and thermal Energies -2274.766770 Eh
Sum of electronic and thermal Enthalpies -2274.765826 Eh
Sum of electronic and thermal Free Energies -2274.896345 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3611 10.1051 1.4982 11.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0480 -258.9647 -258.2512 20.9369 -7.0370 9.2049

JOB |

Energies

Energy Value Units
SCF Done: -2278.04130435 Eh

Energy Value Units
HF -2278.0413044 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2505 10.2044 1.3774 11.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1964 -261.8842 -260.4417 21.0977 -6.8921 9.5906

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