GENERAL INFO

Title: /42 42_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474832
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BNO
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: -545.534547583 Eh

Spin

S^2

S**2 before annihilation = 0.7850

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 0.6200 0.8315 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3049 -80.5108 -76.0653 4.8653 -0.4144 -0.5157

JOB |

Energies

Energy Value Units
SCF Done: -545.534547583 Eh
Zero-point correction 0.254852 Eh
Thermal correction to Energy 0.270879 Eh
Thermal correction to Enthalpy 0.271823 Eh
Thermal correction to Gibbs Free Energy 0.210004 Eh
Sum of electronic and zero-point Energies -545.279695 Eh
Sum of electronic and thermal Energies -545.263669 Eh
Sum of electronic and thermal Enthalpies -545.262725 Eh
Sum of electronic and thermal Free Energies -545.324543 Eh

Spin

S^2

S**2 before annihilation = 0.7850

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 0.6200 0.8315 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3049 -80.5108 -76.0653 4.8653 -0.4144 -0.5157

JOB |

Energies

Energy Value Units
SCF Done: -546.130302239 Eh

Energy Value Units
HF -546.1303022 Eh

Spin

S^2

S**2 before annihilation = 0.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 0.5021 0.6890 1.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7429 -81.4995 -76.9580 5.0373 -0.2078 -0.7316

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