GENERAL INFO

Title: /1 1_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474059
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H5BIN5O
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: -1054.88389489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7191 -3.5072 0.0035 12.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9328 -118.9254 -141.5260 -21.7360 0.0300 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -1054.88389489 Eh
Zero-point correction 0.148255 Eh
Thermal correction to Energy 0.163812 Eh
Thermal correction to Enthalpy 0.164756 Eh
Thermal correction to Gibbs Free Energy 0.102445 Eh
Sum of electronic and zero-point Energies -1054.735640 Eh
Sum of electronic and thermal Energies -1054.720083 Eh
Sum of electronic and thermal Enthalpies -1054.719139 Eh
Sum of electronic and thermal Free Energies -1054.781450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7191 -3.5072 0.0035 12.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9328 -118.9254 -141.5260 -21.7360 0.0300 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -1055.72084267 Eh

Energy Value Units
HF -1055.7208427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8752 -3.4691 0.0034 12.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9562 -119.6779 -142.8745 -22.3588 0.0308 -0.0217

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