GENERAL INFO

Title: /105 105_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476287
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BNO4
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: -962.466796546 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4263 6.1075 1.2288 7.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2459 -103.4591 -124.6838 4.4898 5.9514 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -962.466796546 Eh
Zero-point correction 0.326820 Eh
Thermal correction to Energy 0.347785 Eh
Thermal correction to Enthalpy 0.348729 Eh
Thermal correction to Gibbs Free Energy 0.275405 Eh
Sum of electronic and zero-point Energies -962.139977 Eh
Sum of electronic and thermal Energies -962.119012 Eh
Sum of electronic and thermal Enthalpies -962.118067 Eh
Sum of electronic and thermal Free Energies -962.191392 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4263 6.1075 1.2288 7.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2459 -103.4591 -124.6838 4.4898 5.9514 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -963.521636311 Eh

Energy Value Units
HF -963.5216363 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6471 6.1980 1.1008 7.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5596 -103.9873 -125.8135 4.2132 5.8806 0.3284

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