GENERAL INFO

Title: /39 39_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474751
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO2
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: -619.467908414 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4073 1.3780 -1.7682 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4053 -76.6695 -86.1370 -9.2086 -0.8070 2.6575

JOB |

Energies

Energy Value Units
SCF Done: -619.467908414 Eh
Zero-point correction 0.237275 Eh
Thermal correction to Energy 0.252786 Eh
Thermal correction to Enthalpy 0.253730 Eh
Thermal correction to Gibbs Free Energy 0.192568 Eh
Sum of electronic and zero-point Energies -619.230633 Eh
Sum of electronic and thermal Energies -619.215123 Eh
Sum of electronic and thermal Enthalpies -619.214178 Eh
Sum of electronic and thermal Free Energies -619.275341 Eh

Spin

S^2

S**2 before annihilation = 0.7920

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4073 1.3780 -1.7682 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4053 -76.6695 -86.1370 -9.2086 -0.8070 2.6575

JOB |

Energies

Energy Value Units
SCF Done: -620.149820897 Eh

Energy Value Units
HF -620.1498209 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5574 1.3332 -1.7741 3.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6544 -77.1799 -86.5594 -9.3053 -0.9252 2.6204

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