GENERAL INFO

Title: /127 127_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476765
Program: Gaussian 16 ES64L-G16RevC.01
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: -444.917867504 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2397 -5.7880 -1.5386 7.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4617 -67.7986 -56.2579 2.9936 6.2250 -3.2338

JOB |

Energies

Energy Value Units
SCF Done: -444.917867504 Eh
Zero-point correction 0.183120 Eh
Thermal correction to Energy 0.193786 Eh
Thermal correction to Enthalpy 0.194730 Eh
Thermal correction to Gibbs Free Energy 0.145596 Eh
Sum of electronic and zero-point Energies -444.734747 Eh
Sum of electronic and thermal Energies -444.724081 Eh
Sum of electronic and thermal Enthalpies -444.723137 Eh
Sum of electronic and thermal Free Energies -444.772271 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2397 -5.7880 -1.5386 7.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4617 -67.7986 -56.2579 2.9936 6.2250 -3.2338

JOB |

Energies

Energy Value Units
SCF Done: -445.406401153 Eh

Energy Value Units
HF -445.4064012 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2118 -5.5466 -1.5298 7.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6010 -68.1720 -56.6172 3.4286 6.1525 -3.1436

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