GENERAL INFO

Title: /108 108_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476351
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H20BN2O4
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: -1246.20940684 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 -5.4515 -1.1887 5.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5686 -153.7722 -152.1187 1.8184 -6.0742 -10.7402

JOB |

Energies

Energy Value Units
SCF Done: -1246.20940684 Eh
Zero-point correction 0.382241 Eh
Thermal correction to Energy 0.407421 Eh
Thermal correction to Enthalpy 0.408365 Eh
Thermal correction to Gibbs Free Energy 0.323874 Eh
Sum of electronic and zero-point Energies -1245.827166 Eh
Sum of electronic and thermal Energies -1245.801986 Eh
Sum of electronic and thermal Enthalpies -1245.801042 Eh
Sum of electronic and thermal Free Energies -1245.885533 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 -5.4515 -1.1887 5.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5686 -153.7722 -152.1187 1.8184 -6.0742 -10.7402

JOB |

Energies

Energy Value Units
SCF Done: -1247.55941490 Eh

Energy Value Units
HF -1247.5594149 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1433 -5.5351 -1.1600 5.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5893 -155.5102 -153.1732 1.4441 -5.4217 -11.0708

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