GENERAL INFO

Title: /134 134_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476913
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BNO
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: -506.182260699 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 6.5273 -2.8025 7.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1734 -89.4000 -69.7240 5.4859 2.7158 6.4965

JOB |

Energies

Energy Value Units
SCF Done: -506.182260699 Eh
Zero-point correction 0.227799 Eh
Thermal correction to Energy 0.242008 Eh
Thermal correction to Enthalpy 0.242952 Eh
Thermal correction to Gibbs Free Energy 0.184352 Eh
Sum of electronic and zero-point Energies -505.954461 Eh
Sum of electronic and thermal Energies -505.940253 Eh
Sum of electronic and thermal Enthalpies -505.939309 Eh
Sum of electronic and thermal Free Energies -505.997909 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3549 6.5273 -2.8025 7.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1733 -89.4000 -69.7240 5.4859 2.7158 6.4965

JOB |

Energies

Energy Value Units
SCF Done: -506.736646465 Eh

Energy Value Units
HF -506.7366465 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 6.3023 -2.6524 6.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1120 -89.7659 -70.3216 5.4761 2.7954 6.1897

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