GENERAL INFO

Title: /103 103_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476235
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: -2085.93152773 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0880 -9.5261 -3.7043 10.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4388 -221.5936 -241.8426 -2.8759 10.8465 9.2367

JOB |

Energies

Energy Value Units
SCF Done: -2085.93152773 Eh
Zero-point correction 0.654519 Eh
Thermal correction to Energy 0.695333 Eh
Thermal correction to Enthalpy 0.696277 Eh
Thermal correction to Gibbs Free Energy 0.581355 Eh
Sum of electronic and zero-point Energies -2085.277009 Eh
Sum of electronic and thermal Energies -2085.236195 Eh
Sum of electronic and thermal Enthalpies -2085.235251 Eh
Sum of electronic and thermal Free Energies -2085.350172 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0880 -9.5261 -3.7044 10.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4389 -221.5937 -241.8427 -2.8759 10.8465 9.2367

JOB |

Energies

Energy Value Units
SCF Done: -2088.24828007 Eh

Energy Value Units
HF -2088.2482801 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3182 -9.4845 -3.6872 10.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2452 -223.6067 -243.7943 -2.9442 11.1667 9.4814

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