GENERAL INFO

Title: /62 62_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475321
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H17BNO
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: -621.670124759 Eh

Spin

S^2

S**2 before annihilation = 0.7877

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9742 1.6010 0.3391 1.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6208 -86.5795 -90.4892 -4.8340 -2.6808 -3.3020

JOB |

Energies

Energy Value Units
SCF Done: -621.670124759 Eh
Zero-point correction 0.270588 Eh
Thermal correction to Energy 0.286327 Eh
Thermal correction to Enthalpy 0.287271 Eh
Thermal correction to Gibbs Free Energy 0.225178 Eh
Sum of electronic and zero-point Energies -621.399536 Eh
Sum of electronic and thermal Energies -621.383798 Eh
Sum of electronic and thermal Enthalpies -621.382854 Eh
Sum of electronic and thermal Free Energies -621.444946 Eh

Spin

S^2

S**2 before annihilation = 0.7877

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9742 1.6010 0.3391 1.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6208 -86.5795 -90.4892 -4.8340 -2.6808 -3.3020

JOB |

Energies

Energy Value Units
SCF Done: -622.338426034 Eh

Energy Value Units
HF -622.338426 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 1.5453 0.5172 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5576 -86.8189 -91.1329 -4.4327 -2.7840 -3.2681

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