GENERAL INFO

Title: /141 141_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477077
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H14BIN2
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: -1011.45568114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -7.3578 -2.4200 7.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4232 -125.9400 -136.5323 0.0004 0.0000 -1.8280

JOB |

Energies

Energy Value Units
SCF Done: -1011.45568114 Eh
Zero-point correction 0.260957 Eh
Thermal correction to Energy 0.276802 Eh
Thermal correction to Enthalpy 0.277746 Eh
Thermal correction to Gibbs Free Energy 0.214011 Eh
Sum of electronic and zero-point Energies -1011.194724 Eh
Sum of electronic and thermal Energies -1011.178879 Eh
Sum of electronic and thermal Enthalpies -1011.177935 Eh
Sum of electronic and thermal Free Energies -1011.241670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -7.3578 -2.4200 7.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4232 -125.9400 -136.5323 0.0004 -0.0000 -1.8280

JOB |

Energies

Energy Value Units
SCF Done: -1012.21717166 Eh

Energy Value Units
HF -1012.2171717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -7.3058 -2.1823 7.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8963 -126.8768 -137.1867 0.0004 -0.0000 -1.7267

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