GENERAL INFO

Title: /115 115_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476508
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BN3O3
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: -958.618534529 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 2.4735 -1.9174 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5306 -128.6378 -125.7632 -6.0993 1.2684 10.2001

JOB |

Energies

Energy Value Units
SCF Done: -958.618534529 Eh
Zero-point correction 0.327343 Eh
Thermal correction to Energy 0.347550 Eh
Thermal correction to Enthalpy 0.348495 Eh
Thermal correction to Gibbs Free Energy 0.277443 Eh
Sum of electronic and zero-point Energies -958.291191 Eh
Sum of electronic and thermal Energies -958.270984 Eh
Sum of electronic and thermal Enthalpies -958.270040 Eh
Sum of electronic and thermal Free Energies -958.341092 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 2.4735 -1.9174 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5306 -128.6378 -125.7632 -6.0993 1.2684 10.2001

JOB |

Energies

Energy Value Units
SCF Done: -959.663013181 Eh

Energy Value Units
HF -959.6630132 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1275 2.4430 -1.8667 3.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5528 -129.0833 -126.4625 -6.4385 1.7013 9.8549

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