GENERAL INFO

Title: /105 105_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476291
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BNO3
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: -849.217764088 Eh

Spin

S^2

S**2 before annihilation = 0.7925

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -1.1845 -0.1141 1.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5033 -95.4516 -120.0395 1.6175 4.3676 -2.6751

JOB |

Energies

Energy Value Units
SCF Done: -849.217764088 Eh
Zero-point correction 0.313731 Eh
Thermal correction to Energy 0.334323 Eh
Thermal correction to Enthalpy 0.335267 Eh
Thermal correction to Gibbs Free Energy 0.262590 Eh
Sum of electronic and zero-point Energies -848.904033 Eh
Sum of electronic and thermal Energies -848.883441 Eh
Sum of electronic and thermal Enthalpies -848.882497 Eh
Sum of electronic and thermal Free Energies -848.955174 Eh

Spin

S^2

S**2 before annihilation = 0.7925

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -1.1845 -0.1141 1.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5033 -95.4516 -120.0395 1.6175 4.3676 -2.6751

JOB |

Energies

Energy Value Units
SCF Done: -850.147804692 Eh

Energy Value Units
HF -850.1478047 Eh

Spin

S^2

S**2 before annihilation = 0.7910

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 -1.0771 -0.1858 1.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0332 -96.8168 -121.3680 1.4280 4.1320 -2.5784

Report data Creative Commons License
This HTML file Creative Commons License