GENERAL INFO

Title: /2 2_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474327
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H5BIN5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -941.676378381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2835 -4.3327 0.0003 12.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7115 -106.9287 -116.9679 -24.5298 -0.0005 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -941.676378381 Eh
Zero-point correction 0.138298 Eh
Thermal correction to Energy 0.152021 Eh
Thermal correction to Enthalpy 0.152965 Eh
Thermal correction to Gibbs Free Energy 0.094638 Eh
Sum of electronic and zero-point Energies -941.538081 Eh
Sum of electronic and thermal Energies -941.524358 Eh
Sum of electronic and thermal Enthalpies -941.523413 Eh
Sum of electronic and thermal Free Energies -941.581740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2835 -4.3327 0.0003 12.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7115 -106.9287 -116.9679 -24.5298 -0.0006 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -942.386823468 Eh

Energy Value Units
HF -942.3868235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3728 -4.2860 0.0004 12.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0928 -107.6748 -117.7480 -25.3319 -0.0005 -0.0125

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