GENERAL INFO

Title: /42 42_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474849
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H11BIN
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: -650.453060015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1439 -0.2134 0.0000 8.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4465 -85.6454 -76.2361 -6.0812 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -650.453060015 Eh
Zero-point correction 0.172268 Eh
Thermal correction to Energy 0.181969 Eh
Thermal correction to Enthalpy 0.182913 Eh
Thermal correction to Gibbs Free Energy 0.136219 Eh
Sum of electronic and zero-point Energies -650.280792 Eh
Sum of electronic and thermal Energies -650.271091 Eh
Sum of electronic and thermal Enthalpies -650.270147 Eh
Sum of electronic and thermal Free Energies -650.316841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1439 -0.2134 0.0000 8.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4465 -85.6454 -76.2361 -6.0812 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -650.839445843 Eh

Energy Value Units
HF -650.8394458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1117 -0.1467 0.0000 8.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8955 -86.5785 -76.9619 -6.4607 -0.0002 -0.0004

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