GENERAL INFO

Title: /60 60_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475273
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H32BN2O
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: -989.933247056 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0233 0.9020 -2.4652 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6497 -143.8112 -148.1836 6.1522 1.3521 -2.9108

JOB |

Energies

Energy Value Units
SCF Done: -989.933247056 Eh
Zero-point correction 0.490987 Eh
Thermal correction to Energy 0.518996 Eh
Thermal correction to Enthalpy 0.519940 Eh
Thermal correction to Gibbs Free Energy 0.431051 Eh
Sum of electronic and zero-point Energies -989.442260 Eh
Sum of electronic and thermal Energies -989.414251 Eh
Sum of electronic and thermal Enthalpies -989.413307 Eh
Sum of electronic and thermal Free Energies -989.502196 Eh

Spin

S^2

S**2 before annihilation = 0.7608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0233 0.9020 -2.4652 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6497 -143.8112 -148.1836 6.1522 1.3521 -2.9108

JOB |

Energies

Energy Value Units
SCF Done: -990.995521966 Eh

Energy Value Units
HF -990.995522 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7583 0.8914 -2.5140 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5217 -144.7847 -149.3461 6.1372 1.7195 -2.7642

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