GENERAL INFO

Title: /Common_Structures Succinimide_Bpin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228266
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H16BNO4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -770.507343368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 -0.0000 -0.0000 0.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7068 -110.9504 -91.5450 -0.0001 0.0001 -0.7374

JOB |

Energies

Energy Value Units
SCF Done: -770.507343368 Eh
Zero-point correction 0.264971 Eh
Thermal correction to Energy 0.280643 Eh
Thermal correction to Enthalpy 0.281587 Eh
Thermal correction to Gibbs Free Energy 0.221868 Eh
Sum of electronic and zero-point Energies -770.242372 Eh
Sum of electronic and thermal Energies -770.226701 Eh
Sum of electronic and thermal Enthalpies -770.225756 Eh
Sum of electronic and thermal Free Energies -770.285475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 -0.0000 -0.0000 0.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7068 -110.9504 -91.5450 -0.0001 0.0001 -0.7374

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