GENERAL INFO

Title: /66 66_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475407
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BN2O
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: -640.040090497 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3169 -3.6012 -0.2151 5.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8861 -88.8417 -94.1373 0.0499 4.4456 -7.2178

JOB |

Energies

Energy Value Units
SCF Done: -640.040090497 Eh
Zero-point correction 0.302861 Eh
Thermal correction to Energy 0.319997 Eh
Thermal correction to Enthalpy 0.320941 Eh
Thermal correction to Gibbs Free Energy 0.256547 Eh
Sum of electronic and zero-point Energies -639.737230 Eh
Sum of electronic and thermal Energies -639.720094 Eh
Sum of electronic and thermal Enthalpies -639.719149 Eh
Sum of electronic and thermal Free Energies -639.783543 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3169 -3.6012 -0.2151 5.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8861 -88.8417 -94.1373 0.0499 4.4456 -7.2178

JOB |

Energies

Energy Value Units
SCF Done: -640.731702346 Eh

Energy Value Units
HF -640.7317023 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4245 -3.6064 -0.2271 5.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8567 -89.6675 -94.9234 0.0594 4.4087 -7.4257

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