GENERAL INFO

Title: /98 98_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476123
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H29BNO3
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: -893.420085715 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1937 -1.4035 -1.9860 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2651 -129.5016 -122.4236 16.4222 -8.7170 -1.1383

JOB |

Energies

Energy Value Units
SCF Done: -893.420085715 Eh
Zero-point correction 0.438890 Eh
Thermal correction to Energy 0.459876 Eh
Thermal correction to Enthalpy 0.460820 Eh
Thermal correction to Gibbs Free Energy 0.388440 Eh
Sum of electronic and zero-point Energies -892.981196 Eh
Sum of electronic and thermal Energies -892.960210 Eh
Sum of electronic and thermal Enthalpies -892.959265 Eh
Sum of electronic and thermal Free Energies -893.031646 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1937 -1.4035 -1.9860 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2651 -129.5016 -122.4236 16.4222 -8.7170 -1.1383

JOB |

Energies

Energy Value Units
SCF Done: -894.395482082 Eh

Energy Value Units
HF -894.3954821 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2248 -1.3471 -1.8666 3.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6325 -129.8823 -123.2395 16.5898 -8.6223 -1.0000

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