GENERAL INFO

Title: /39 39_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474752
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: -619.479828485 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5879 3.1392 -1.7944 9.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8298 -73.4820 -88.7770 -6.9492 -0.2770 2.4193

JOB |

Energies

Energy Value Units
SCF Done: -619.479828485 Eh
Zero-point correction 0.239707 Eh
Thermal correction to Energy 0.254100 Eh
Thermal correction to Enthalpy 0.255044 Eh
Thermal correction to Gibbs Free Energy 0.195970 Eh
Sum of electronic and zero-point Energies -619.240121 Eh
Sum of electronic and thermal Energies -619.225729 Eh
Sum of electronic and thermal Enthalpies -619.224785 Eh
Sum of electronic and thermal Free Energies -619.283859 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5879 3.1392 -1.7944 9.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8298 -73.4820 -88.7770 -6.9492 -0.2770 2.4193

JOB |

Energies

Energy Value Units
SCF Done: -620.160051221 Eh

Energy Value Units
HF -620.1600512 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8225 3.0708 -1.7886 9.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7808 -73.8239 -89.3619 -6.8852 -0.2953 2.3880

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