GENERAL INFO

Title: /43 43_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474866
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO
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: -622.874395851 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9057 0.9697 1.0970 1.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2022 -93.2207 -87.2661 -1.8764 0.4779 2.3956

JOB |

Energies

Energy Value Units
SCF Done: -622.874395851 Eh
Zero-point correction 0.292681 Eh
Thermal correction to Energy 0.309291 Eh
Thermal correction to Enthalpy 0.310236 Eh
Thermal correction to Gibbs Free Energy 0.246189 Eh
Sum of electronic and zero-point Energies -622.581714 Eh
Sum of electronic and thermal Energies -622.565104 Eh
Sum of electronic and thermal Enthalpies -622.564160 Eh
Sum of electronic and thermal Free Energies -622.628207 Eh

Spin

S^2

S**2 before annihilation = 0.7854

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9057 0.9697 1.0970 1.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2022 -93.2207 -87.2661 -1.8764 0.4779 2.3956

JOB |

Energies

Energy Value Units
SCF Done: -623.547885336 Eh

Energy Value Units
HF -623.5478853 Eh

Spin

S^2

S**2 before annihilation = 0.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7997 0.7399 1.0141 1.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6236 -94.4287 -87.8942 -2.2805 0.4455 2.2361

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