GENERAL INFO

Title: /85 85_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475827
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BIN4
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: -736.642080025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9334 -4.6766 -0.0011 13.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4987 -63.5213 -91.5421 5.8970 -0.0014 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -736.642080025 Eh
Zero-point correction 0.147945 Eh
Thermal correction to Energy 0.158069 Eh
Thermal correction to Enthalpy 0.159013 Eh
Thermal correction to Gibbs Free Energy 0.108813 Eh
Sum of electronic and zero-point Energies -736.494135 Eh
Sum of electronic and thermal Energies -736.484011 Eh
Sum of electronic and thermal Enthalpies -736.483067 Eh
Sum of electronic and thermal Free Energies -736.533267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9334 -4.6766 -0.0011 13.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4987 -63.5213 -91.5421 5.8970 -0.0014 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -737.127307076 Eh

Energy Value Units
HF -737.1273071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6902 -4.6316 -0.0008 13.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2083 -64.1947 -92.8224 6.1159 -0.0011 -0.0020

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