GENERAL INFO

Title: /80 80_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475735
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O
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: -600.822310146 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3531 -5.0867 1.0064 5.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6153 -74.1098 -89.4305 -6.0035 -5.6020 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -600.822310146 Eh
Zero-point correction 0.279066 Eh
Thermal correction to Energy 0.293136 Eh
Thermal correction to Enthalpy 0.294080 Eh
Thermal correction to Gibbs Free Energy 0.237684 Eh
Sum of electronic and zero-point Energies -600.543244 Eh
Sum of electronic and thermal Energies -600.529174 Eh
Sum of electronic and thermal Enthalpies -600.528230 Eh
Sum of electronic and thermal Free Energies -600.584626 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3531 -5.0867 1.0064 5.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6153 -74.1098 -89.4305 -6.0035 -5.6020 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -601.470353478 Eh

Energy Value Units
HF -601.4703535 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2770 -5.0317 0.9727 5.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3193 -74.7913 -90.1627 -5.6366 -5.6685 1.2562

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