GENERAL INFO

Title: /104 104_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476252
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BIN4O
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: -1084.18225390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7468 -1.4766 0.1678 12.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4689 -147.6655 -130.2259 11.3650 -0.4737 0.4924

JOB |

Energies

Energy Value Units
SCF Done: -1084.18225390 Eh
Zero-point correction 0.303396 Eh
Thermal correction to Energy 0.323946 Eh
Thermal correction to Enthalpy 0.324890 Eh
Thermal correction to Gibbs Free Energy 0.250568 Eh
Sum of electronic and zero-point Energies -1083.878858 Eh
Sum of electronic and thermal Energies -1083.858308 Eh
Sum of electronic and thermal Enthalpies -1083.857364 Eh
Sum of electronic and thermal Free Energies -1083.931686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7468 -1.4766 0.1678 12.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4689 -147.6655 -130.2259 11.3650 -0.4737 0.4924

JOB |

Energies

Energy Value Units
SCF Done: -1085.04058697 Eh

Energy Value Units
HF -1085.040587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5594 -1.6211 0.1747 12.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4920 -149.9573 -130.8075 12.0145 -0.5436 0.5815

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