GENERAL INFO

Title: /71 71_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475534
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H12BN2O
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: -444.902964130 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4619 3.4845 1.5189 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3262 -66.5267 -63.8808 -4.4919 -0.5074 -4.2390

JOB |

Energies

Energy Value Units
SCF Done: -444.902964130 Eh
Zero-point correction 0.181562 Eh
Thermal correction to Energy 0.193573 Eh
Thermal correction to Enthalpy 0.194517 Eh
Thermal correction to Gibbs Free Energy 0.140179 Eh
Sum of electronic and zero-point Energies -444.721402 Eh
Sum of electronic and thermal Energies -444.709391 Eh
Sum of electronic and thermal Enthalpies -444.708447 Eh
Sum of electronic and thermal Free Energies -444.762785 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4619 3.4845 1.5189 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3262 -66.5267 -63.8808 -4.4919 -0.5074 -4.2390

JOB |

Energies

Energy Value Units
SCF Done: -445.394836258 Eh

Energy Value Units
HF -445.3948363 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5223 3.4176 1.4568 3.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0775 -66.9659 -64.7718 -4.4829 -0.5879 -4.2446

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