GENERAL INFO

Title: /114 114_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476480
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BCl3N3
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: -1993.76896519 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6295 0.0189 -2.2245 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2073 -121.6640 -136.3671 0.2878 -3.5888 -0.0454

JOB |

Energies

Energy Value Units
SCF Done: -1993.76896519 Eh
Zero-point correction 0.199883 Eh
Thermal correction to Energy 0.215931 Eh
Thermal correction to Enthalpy 0.216875 Eh
Thermal correction to Gibbs Free Energy 0.153306 Eh
Sum of electronic and zero-point Energies -1993.569083 Eh
Sum of electronic and thermal Energies -1993.553034 Eh
Sum of electronic and thermal Enthalpies -1993.552090 Eh
Sum of electronic and thermal Free Energies -1993.615659 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6295 0.0189 -2.2245 4.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2073 -121.6640 -136.3671 0.2878 -3.5888 -0.0454

JOB |

Energies

Energy Value Units
SCF Done: -1994.89711085 Eh

Energy Value Units
HF -1994.8971108 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8176 0.0109 -2.1712 4.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1063 -122.5100 -136.8577 0.2468 -3.8207 -0.0373

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