GENERAL INFO

Title: /52 52_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475082
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN2O
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: -637.644521651 Eh

Spin

S^2

S**2 before annihilation = 0.7739

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 -0.2528 -0.1473 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7502 -74.2219 -91.7386 7.7997 3.1305 -5.8107

JOB |

Energies

Energy Value Units
SCF Done: -637.644521651 Eh
Zero-point correction 0.259208 Eh
Thermal correction to Energy 0.275368 Eh
Thermal correction to Enthalpy 0.276312 Eh
Thermal correction to Gibbs Free Energy 0.212938 Eh
Sum of electronic and zero-point Energies -637.385314 Eh
Sum of electronic and thermal Energies -637.369154 Eh
Sum of electronic and thermal Enthalpies -637.368209 Eh
Sum of electronic and thermal Free Energies -637.431583 Eh

Spin

S^2

S**2 before annihilation = 0.7739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 -0.2528 -0.1473 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7502 -74.2219 -91.7386 7.7997 3.1305 -5.8107

JOB |

Energies

Energy Value Units
SCF Done: -638.337945411 Eh

Energy Value Units
HF -638.3379454 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2036 -0.1853 -0.1180 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0112 -75.5861 -92.6908 7.7484 3.2514 -6.2021

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