GENERAL INFO

Title: OtfBpin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493258
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C7H12BF3O5S
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1370.76142401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4648 3.6644 -0.3256 7.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6613 -104.6701 -107.9995 -4.6375 2.5120 -2.1869

JOB |

Energies

Energy Value Units
SCF Done: -1370.76142401 Eh
Zero-point correction 0.212393 Eh
Thermal correction to Energy 0.229613 Eh
Thermal correction to Enthalpy 0.230557 Eh
Thermal correction to Gibbs Free Energy 0.167323 Eh
Sum of electronic and zero-point Energies -1370.549031 Eh
Sum of electronic and thermal Energies -1370.531811 Eh
Sum of electronic and thermal Enthalpies -1370.530867 Eh
Sum of electronic and thermal Free Energies -1370.594101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4648 3.6644 -0.3256 7.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6613 -104.6701 -107.9995 -4.6375 2.5120 -2.1869

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