GENERAL INFO

Title: /76 76_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476175
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H36BN2O
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: -916.189371923 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8748 -1.0572 -2.3312 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6410 -142.3241 -138.7187 5.6398 3.1653 -8.4430

JOB |

Energies

Energy Value Units
SCF Done: -916.189371923 Eh
Zero-point correction 0.522328 Eh
Thermal correction to Energy 0.550707 Eh
Thermal correction to Enthalpy 0.551651 Eh
Thermal correction to Gibbs Free Energy 0.463000 Eh
Sum of electronic and zero-point Energies -915.667044 Eh
Sum of electronic and thermal Energies -915.638665 Eh
Sum of electronic and thermal Enthalpies -915.637721 Eh
Sum of electronic and thermal Free Energies -915.726372 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8748 -1.0572 -2.3312 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6409 -142.3241 -138.7187 5.6398 3.1653 -8.4430

JOB |

Energies

Energy Value Units
SCF Done: -917.179603836 Eh

Energy Value Units
HF -917.1796038 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6754 -0.9582 -2.2942 4.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6847 -143.0310 -139.8521 5.6026 3.3488 -8.5386

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