GENERAL INFO

Title: /21 21_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477225
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN2O2
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: -711.594543546 Eh

Spin

S^2

S**2 before annihilation = 0.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2169 -0.0627 -2.3145 11.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0875 -90.8316 -92.5661 14.4113 -2.8648 3.9812

JOB |

Energies

Energy Value Units
SCF Done: -711.594543546 Eh
Zero-point correction 0.241933 Eh
Thermal correction to Energy 0.258170 Eh
Thermal correction to Enthalpy 0.259115 Eh
Thermal correction to Gibbs Free Energy 0.195664 Eh
Sum of electronic and zero-point Energies -711.352610 Eh
Sum of electronic and thermal Energies -711.336373 Eh
Sum of electronic and thermal Enthalpies -711.335429 Eh
Sum of electronic and thermal Free Energies -711.398879 Eh

Spin

S^2

S**2 before annihilation = 0.7927

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2169 -0.0627 -2.3145 11.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0875 -90.8316 -92.5661 14.4113 -2.8648 3.9812

JOB |

Energies

Energy Value Units
SCF Done: -712.378096550 Eh

Energy Value Units
HF -712.3780965 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4335 0.0149 -2.1494 11.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1400 -91.2001 -93.2485 14.6929 -2.8808 4.7096

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