GENERAL INFO

Title: /126 126_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476735
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BF2N2
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: -528.927660838 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1724 -0.0000 -0.0008 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9972 -47.8344 -58.4220 -0.0001 -0.0030 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -528.927660838 Eh
Zero-point correction 0.139226 Eh
Thermal correction to Energy 0.149385 Eh
Thermal correction to Enthalpy 0.150330 Eh
Thermal correction to Gibbs Free Energy 0.102763 Eh
Sum of electronic and zero-point Energies -528.788435 Eh
Sum of electronic and thermal Energies -528.778275 Eh
Sum of electronic and thermal Enthalpies -528.777331 Eh
Sum of electronic and thermal Free Energies -528.824898 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1724 -0.0000 -0.0008 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9972 -47.8344 -58.4220 -0.0001 -0.0030 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -529.524696450 Eh

Energy Value Units
HF -529.5246965 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1939 -0.0000 -0.0007 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6442 -48.4128 -59.0115 -0.0001 -0.0029 -0.0007

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