GENERAL INFO

Title: /43 43_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474870
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H19BNO2
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: -736.108376558 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0793 -3.0689 0.5796 9.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5435 -98.7927 -103.0097 0.5999 -7.8438 -6.1383

JOB |

Energies

Energy Value Units
SCF Done: -736.108376558 Eh
Zero-point correction 0.306584 Eh
Thermal correction to Energy 0.323363 Eh
Thermal correction to Enthalpy 0.324307 Eh
Thermal correction to Gibbs Free Energy 0.260086 Eh
Sum of electronic and zero-point Energies -735.801792 Eh
Sum of electronic and thermal Energies -735.785014 Eh
Sum of electronic and thermal Enthalpies -735.784070 Eh
Sum of electronic and thermal Free Energies -735.848290 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0793 -3.0689 0.5796 9.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5436 -98.7927 -103.0097 0.5999 -7.8438 -6.1383

JOB |

Energies

Energy Value Units
SCF Done: -736.907826474 Eh

Energy Value Units
HF -736.9078265 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3146 -2.9972 0.5634 9.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3271 -99.2575 -103.6217 0.3680 -7.9383 -6.2382

Report data Creative Commons License
This HTML file Creative Commons License