GENERAL INFO

Title: /70 70_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475518
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2O
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: -523.445766607 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8589 1.5645 0.7867 2.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9249 -75.5235 -75.9981 -3.6207 -5.0890 -3.3298

JOB |

Energies

Energy Value Units
SCF Done: -523.445766607 Eh
Zero-point correction 0.235662 Eh
Thermal correction to Energy 0.251071 Eh
Thermal correction to Enthalpy 0.252016 Eh
Thermal correction to Gibbs Free Energy 0.191030 Eh
Sum of electronic and zero-point Energies -523.210105 Eh
Sum of electronic and thermal Energies -523.194695 Eh
Sum of electronic and thermal Enthalpies -523.193751 Eh
Sum of electronic and thermal Free Energies -523.254737 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8589 1.5645 0.7867 2.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9249 -75.5235 -75.9981 -3.6207 -5.0890 -3.3298

JOB |

Energies

Energy Value Units
SCF Done: -524.020000123 Eh

Energy Value Units
HF -524.0200001 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6652 1.5844 0.7295 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8718 -76.0865 -76.7500 -3.6856 -5.2697 -3.2731

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