GENERAL INFO

Title: /97 97_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476102
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BNO
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -469.370206428 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9537 -5.4731 0.8537 6.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3398 -81.8689 -67.6872 12.9151 6.1630 0.2352

JOB |

Energies

Energy Value Units
SCF Done: -469.370206428 Eh
Zero-point correction 0.252741 Eh
Thermal correction to Energy 0.263354 Eh
Thermal correction to Enthalpy 0.264298 Eh
Thermal correction to Gibbs Free Energy 0.216820 Eh
Sum of electronic and zero-point Energies -469.117465 Eh
Sum of electronic and thermal Energies -469.106852 Eh
Sum of electronic and thermal Enthalpies -469.105908 Eh
Sum of electronic and thermal Free Energies -469.153386 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9537 -5.4731 0.8537 6.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3398 -81.8689 -67.6872 12.9151 6.1630 0.2352

JOB |

Energies

Energy Value Units
SCF Done: -469.881242523 Eh

Energy Value Units
HF -469.8812425 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8638 -5.4562 0.7945 6.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3755 -81.8927 -68.0766 12.6454 6.1832 0.2343

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