GENERAL INFO

Title: /34 34_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474649
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BNO
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: -659.698094975 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3184 0.5936 0.4608 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0991 -100.0529 -89.4464 -2.0105 0.8032 1.8968

JOB |

Energies

Energy Value Units
SCF Done: -659.698094975 Eh
Zero-point correction 0.275993 Eh
Thermal correction to Energy 0.292765 Eh
Thermal correction to Enthalpy 0.293709 Eh
Thermal correction to Gibbs Free Energy 0.229596 Eh
Sum of electronic and zero-point Energies -659.422102 Eh
Sum of electronic and thermal Energies -659.405330 Eh
Sum of electronic and thermal Enthalpies -659.404386 Eh
Sum of electronic and thermal Free Energies -659.468499 Eh

Spin

S^2

S**2 before annihilation = 0.7870

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 0.5936 0.4608 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0991 -100.0529 -89.4464 -2.0105 0.8032 1.8968

JOB |

Energies

Energy Value Units
SCF Done: -660.411097919 Eh

Energy Value Units
HF -660.4110979 Eh

Spin

S^2

S**2 before annihilation = 0.7852

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3628 0.4321 0.4135 2.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4324 -101.6535 -89.9024 -1.6267 0.7626 1.8664

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