GENERAL INFO

Title: /40 41_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474808
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BNO
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: -466.950908503 Eh

Spin

S^2

S**2 before annihilation = 0.7881

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 1.7341 1.2337 2.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5347 -67.5490 -62.5093 2.4237 -1.1818 -0.7629

JOB |

Energies

Energy Value Units
SCF Done: -466.950908503 Eh
Zero-point correction 0.197749 Eh
Thermal correction to Energy 0.210521 Eh
Thermal correction to Enthalpy 0.211465 Eh
Thermal correction to Gibbs Free Energy 0.156368 Eh
Sum of electronic and zero-point Energies -466.753160 Eh
Sum of electronic and thermal Energies -466.740388 Eh
Sum of electronic and thermal Enthalpies -466.739443 Eh
Sum of electronic and thermal Free Energies -466.794541 Eh

Spin

S^2

S**2 before annihilation = 0.7881

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 1.7341 1.2337 2.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5347 -67.5490 -62.5093 2.4237 -1.1818 -0.7629

JOB |

Energies

Energy Value Units
SCF Done: -467.463045659 Eh

Energy Value Units
HF -467.4630457 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1341 1.5988 1.0791 2.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1691 -68.0189 -62.9332 2.8301 -0.8208 -0.9169

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