GENERAL INFO

Title: /54 54_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475126
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13BBrN2O
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: -3057.46240111 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 -1.1489 0.1435 3.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2149 -89.0182 -84.6285 -3.6607 -2.3759 3.5554

JOB |

Energies

Energy Value Units
SCF Done: -3057.46240111 Eh
Zero-point correction 0.198286 Eh
Thermal correction to Energy 0.213283 Eh
Thermal correction to Enthalpy 0.214227 Eh
Thermal correction to Gibbs Free Energy 0.152913 Eh
Sum of electronic and zero-point Energies -3057.264115 Eh
Sum of electronic and thermal Energies -3057.249118 Eh
Sum of electronic and thermal Enthalpies -3057.248174 Eh
Sum of electronic and thermal Free Energies -3057.309488 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 -1.1489 0.1435 3.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2149 -89.0182 -84.6285 -3.6607 -2.3759 3.5554

JOB |

Energies

Energy Value Units
SCF Done: -3058.30838436 Eh

Energy Value Units
HF -3058.3083844 Eh

Spin

S^2

S**2 before annihilation = 0.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8412 -1.0047 0.0800 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0317 -89.6202 -85.3316 -3.6546 -2.5336 3.6148

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