GENERAL INFO

Title: /17 17_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474250
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H17BN3O3
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: -1185.91845861 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0143 -0.5074 -3.2998 4.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0501 -135.9334 -149.9928 -5.7279 13.8544 2.3677

JOB |

Energies

Energy Value Units
SCF Done: -1185.91845861 Eh
Zero-point correction 0.343704 Eh
Thermal correction to Energy 0.366021 Eh
Thermal correction to Enthalpy 0.366965 Eh
Thermal correction to Gibbs Free Energy 0.289947 Eh
Sum of electronic and zero-point Energies -1185.574754 Eh
Sum of electronic and thermal Energies -1185.552438 Eh
Sum of electronic and thermal Enthalpies -1185.551494 Eh
Sum of electronic and thermal Free Energies -1185.628512 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0143 -0.5074 -3.2998 4.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0502 -135.9334 -149.9928 -5.7279 13.8544 2.3677

JOB |

Energies

Energy Value Units
SCF Done: -1187.19710467 Eh

Energy Value Units
HF -1187.1971047 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0142 -0.4310 -3.1888 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9907 -135.6489 -150.8772 -6.2395 14.2386 2.4555

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