GENERAL INFO

Title: /46 46_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474930
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O
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: -675.735375989 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5782 5.5741 0.7767 6.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8107 -84.7432 -96.2725 0.5420 -3.4705 -0.9585

JOB |

Energies

Energy Value Units
SCF Done: -675.735375989 Eh
Zero-point correction 0.266367 Eh
Thermal correction to Energy 0.281765 Eh
Thermal correction to Enthalpy 0.282709 Eh
Thermal correction to Gibbs Free Energy 0.220426 Eh
Sum of electronic and zero-point Energies -675.469009 Eh
Sum of electronic and thermal Energies -675.453611 Eh
Sum of electronic and thermal Enthalpies -675.452667 Eh
Sum of electronic and thermal Free Energies -675.514950 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5782 5.5741 0.7767 6.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8107 -84.7432 -96.2724 0.5420 -3.4705 -0.9585

JOB |

Energies

Energy Value Units
SCF Done: -676.465537996 Eh

Energy Value Units
HF -676.465538 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 5.3878 0.7208 6.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2574 -85.4818 -96.8249 0.2808 -3.2390 -0.7635

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