GENERAL INFO

Title: B2pin2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493241
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C12H24B2O4
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: -821.042354956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -0.0001 0.0000 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8497 -113.1510 -107.5832 0.0001 0.0000 4.0836

JOB |

Energies

Energy Value Units
SCF Done: -821.042354957 Eh
Zero-point correction 0.363674 Eh
Thermal correction to Energy 0.383377 Eh
Thermal correction to Enthalpy 0.384321 Eh
Thermal correction to Gibbs Free Energy 0.316227 Eh
Sum of electronic and zero-point Energies -820.678681 Eh
Sum of electronic and thermal Energies -820.658978 Eh
Sum of electronic and thermal Enthalpies -820.658034 Eh
Sum of electronic and thermal Free Energies -820.726128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -0.0001 0.0000 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8497 -113.1510 -107.5832 0.0001 0.0000 4.0836

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