GENERAL INFO

Title: /31 31_COOMe_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474589
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.679642285 Eh

Spin

S^2

S**2 before annihilation = 0.7919

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 2.1886 -0.4459 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0088 -98.2851 -99.1472 -3.5316 -8.3734 -0.8216

JOB |

Energies

Energy Value Units
SCF Done: -733.679642285 Eh
Zero-point correction 0.256813 Eh
Thermal correction to Energy 0.273497 Eh
Thermal correction to Enthalpy 0.274441 Eh
Thermal correction to Gibbs Free Energy 0.210129 Eh
Sum of electronic and zero-point Energies -733.422829 Eh
Sum of electronic and thermal Energies -733.406145 Eh
Sum of electronic and thermal Enthalpies -733.405201 Eh
Sum of electronic and thermal Free Energies -733.469513 Eh

Spin

S^2

S**2 before annihilation = 0.7919

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 2.1886 -0.4459 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0088 -98.2851 -99.1472 -3.5316 -8.3734 -0.8216

JOB |

Energies

Energy Value Units
SCF Done: -734.476043996 Eh

Energy Value Units
HF -734.476044 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3959 2.2422 -0.4293 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9513 -98.5658 -99.8210 -3.6943 -8.6219 -1.0650

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