GENERAL INFO

Title: /66 66_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475408
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: -640.035829773 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6014 2.3257 1.6597 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0256 -88.7669 -87.8718 -5.1841 6.5356 4.3792

JOB |

Energies

Energy Value Units
SCF Done: -640.035829773 Eh
Zero-point correction 0.301399 Eh
Thermal correction to Energy 0.319848 Eh
Thermal correction to Enthalpy 0.320792 Eh
Thermal correction to Gibbs Free Energy 0.252054 Eh
Sum of electronic and zero-point Energies -639.734431 Eh
Sum of electronic and thermal Energies -639.715982 Eh
Sum of electronic and thermal Enthalpies -639.715037 Eh
Sum of electronic and thermal Free Energies -639.783775 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6014 2.3257 1.6597 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0256 -88.7669 -87.8718 -5.1841 6.5356 4.3792

JOB |

Energies

Energy Value Units
SCF Done: -640.732007881 Eh

Energy Value Units
HF -640.7320079 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5740 2.2770 1.5258 3.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6959 -89.6780 -88.9390 -4.9005 6.6753 4.6876

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