GENERAL INFO

Title: /65 65_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475380
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H28BN2O2
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: -872.327036549 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2184 2.4845 0.0372 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0373 -117.4999 -116.7987 -5.7316 -1.3088 5.1171

JOB |

Energies

Energy Value Units
SCF Done: -872.327036549 Eh
Zero-point correction 0.420304 Eh
Thermal correction to Energy 0.444748 Eh
Thermal correction to Enthalpy 0.445692 Eh
Thermal correction to Gibbs Free Energy 0.365055 Eh
Sum of electronic and zero-point Energies -871.906733 Eh
Sum of electronic and thermal Energies -871.882289 Eh
Sum of electronic and thermal Enthalpies -871.881344 Eh
Sum of electronic and thermal Free Energies -871.961982 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2184 2.4845 0.0372 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0373 -117.4999 -116.7987 -5.7316 -1.3089 5.1171

JOB |

Energies

Energy Value Units
SCF Done: -873.279214377 Eh

Energy Value Units
HF -873.2792144 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9355 2.3984 0.0770 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6293 -118.7666 -118.0989 -5.7310 -1.0025 5.2184

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