GENERAL INFO

Title: /60 60_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475272
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: -989.949014462 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6529 -0.2748 1.4460 6.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8509 -141.8350 -148.4539 0.6470 2.4967 -8.5572

JOB |

Energies

Energy Value Units
SCF Done: -989.949014462 Eh
Zero-point correction 0.491726 Eh
Thermal correction to Energy 0.519007 Eh
Thermal correction to Enthalpy 0.519952 Eh
Thermal correction to Gibbs Free Energy 0.432515 Eh
Sum of electronic and zero-point Energies -989.457289 Eh
Sum of electronic and thermal Energies -989.430007 Eh
Sum of electronic and thermal Enthalpies -989.429063 Eh
Sum of electronic and thermal Free Energies -989.516499 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6529 -0.2748 1.4460 6.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8509 -141.8350 -148.4539 0.6469 2.4967 -8.5572

JOB |

Energies

Energy Value Units
SCF Done: -991.008043093 Eh

Energy Value Units
HF -991.0080431 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6298 -0.3052 1.4082 6.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6606 -143.2763 -149.3426 0.0665 2.7179 -8.3534

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