GENERAL INFO

Title: /41 41_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474811
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO2
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: -698.031462699 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4821 2.0696 1.0907 10.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3979 -88.9582 -101.1042 7.6092 1.4481 -3.6320

JOB |

Energies

Energy Value Units
SCF Done: -698.031462699 Eh
Zero-point correction 0.296388 Eh
Thermal correction to Energy 0.313715 Eh
Thermal correction to Enthalpy 0.314659 Eh
Thermal correction to Gibbs Free Energy 0.246506 Eh
Sum of electronic and zero-point Energies -697.735075 Eh
Sum of electronic and thermal Energies -697.717748 Eh
Sum of electronic and thermal Enthalpies -697.716804 Eh
Sum of electronic and thermal Free Energies -697.784957 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4821 2.0696 1.0907 10.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3979 -88.9582 -101.1042 7.6092 1.4481 -3.6320

JOB |

Energies

Energy Value Units
SCF Done: -698.794990905 Eh

Energy Value Units
HF -698.7949909 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7214 1.8737 1.1090 10.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5640 -89.3552 -101.7838 7.1705 1.4654 -3.6263

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