GENERAL INFO

Title: /22 22_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474368
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H11BN3
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: -766.529205203 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 -0.0000 -0.0008 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2272 -100.5584 -114.0312 -0.0000 -0.0016 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -766.529205203 Eh
Zero-point correction 0.233998 Eh
Thermal correction to Energy 0.247282 Eh
Thermal correction to Enthalpy 0.248226 Eh
Thermal correction to Gibbs Free Energy 0.193016 Eh
Sum of electronic and zero-point Energies -766.295207 Eh
Sum of electronic and thermal Energies -766.281923 Eh
Sum of electronic and thermal Enthalpies -766.280979 Eh
Sum of electronic and thermal Free Energies -766.336189 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 -0.0000 -0.0008 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2272 -100.5584 -114.0312 -0.0000 -0.0016 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -767.338027148 Eh

Energy Value Units
HF -767.3380271 Eh

Spin

S^2

S**2 before annihilation = 0.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 -0.0000 -0.0009 0.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9939 -100.6693 -114.7042 -0.0000 -0.0018 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License