GENERAL INFO

Title: /25 25_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474431
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C12H15BNO
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: -620.401099216 Eh

Spin

S^2

S**2 before annihilation = 0.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 0.0977 1.0836 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3953 -96.8949 -79.8268 5.1415 -0.9075 0.6066

JOB |

Energies

Energy Value Units
SCF Done: -620.401099216 Eh
Zero-point correction 0.246733 Eh
Thermal correction to Energy 0.262346 Eh
Thermal correction to Enthalpy 0.263291 Eh
Thermal correction to Gibbs Free Energy 0.201022 Eh
Sum of electronic and zero-point Energies -620.154366 Eh
Sum of electronic and thermal Energies -620.138753 Eh
Sum of electronic and thermal Enthalpies -620.137809 Eh
Sum of electronic and thermal Free Energies -620.200077 Eh

Spin

S^2

S**2 before annihilation = 0.7927

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 0.0977 1.0836 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3953 -96.8949 -79.8268 5.1415 -0.9075 0.6066

JOB |

Energies

Energy Value Units
SCF Done: -621.073634398 Eh

Energy Value Units
HF -621.0736344 Eh

Spin

S^2

S**2 before annihilation = 0.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 0.1012 1.0322 2.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4519 -98.0969 -80.3289 4.7855 -0.8637 0.8526

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