GENERAL INFO

Title: /43 43_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474871
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H19BNO2
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: -736.112059747 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -0.9657 1.7479 2.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8144 -102.1675 -101.0496 -1.0502 -6.4923 -3.7322

JOB |

Energies

Energy Value Units
SCF Done: -736.112059747 Eh
Zero-point correction 0.303728 Eh
Thermal correction to Energy 0.321896 Eh
Thermal correction to Enthalpy 0.322840 Eh
Thermal correction to Gibbs Free Energy 0.255212 Eh
Sum of electronic and zero-point Energies -735.808332 Eh
Sum of electronic and thermal Energies -735.790164 Eh
Sum of electronic and thermal Enthalpies -735.789220 Eh
Sum of electronic and thermal Free Energies -735.856848 Eh

Spin

S^2

S**2 before annihilation = 0.7860

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 -0.9657 1.7479 2.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8144 -102.1675 -101.0496 -1.0502 -6.4923 -3.7322

JOB |

Energies

Energy Value Units
SCF Done: -736.913354235 Eh

Energy Value Units
HF -736.9133542 Eh

Spin

S^2

S**2 before annihilation = 0.7842

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -0.8480 1.8048 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8201 -102.7645 -101.7457 -1.5758 -6.5713 -3.9588

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