GENERAL INFO

Title: /79 79_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475692
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3O
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: -734.677400612 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3766 0.0251 -0.4889 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8574 -104.9093 -106.5300 2.6194 5.5895 -3.2295

JOB |

Energies

Energy Value Units
SCF Done: -734.677400612 Eh
Zero-point correction 0.348853 Eh
Thermal correction to Energy 0.368701 Eh
Thermal correction to Enthalpy 0.369645 Eh
Thermal correction to Gibbs Free Energy 0.300268 Eh
Sum of electronic and zero-point Energies -734.328548 Eh
Sum of electronic and thermal Energies -734.308700 Eh
Sum of electronic and thermal Enthalpies -734.307756 Eh
Sum of electronic and thermal Free Energies -734.377132 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3766 0.0251 -0.4889 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8574 -104.9092 -106.5300 2.6194 5.5895 -3.2295

JOB |

Energies

Energy Value Units
SCF Done: -735.473565247 Eh

Energy Value Units
HF -735.4735652 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5151 -0.0855 -0.5054 4.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3511 -105.9811 -107.4916 2.4608 5.7196 -3.2597

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