GENERAL INFO

Title: /25 25_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474426
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.637692913 Eh

Spin

S^2

S**2 before annihilation = 0.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6991 -1.1802 0.6469 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0410 -103.9144 -88.0046 -4.4641 -4.9318 -4.6363

JOB |

Energies

Energy Value Units
SCF Done: -733.637692913 Eh
Zero-point correction 0.257827 Eh
Thermal correction to Energy 0.274985 Eh
Thermal correction to Enthalpy 0.275929 Eh
Thermal correction to Gibbs Free Energy 0.210448 Eh
Sum of electronic and zero-point Energies -733.379866 Eh
Sum of electronic and thermal Energies -733.362708 Eh
Sum of electronic and thermal Enthalpies -733.361764 Eh
Sum of electronic and thermal Free Energies -733.427245 Eh

Spin

S^2

S**2 before annihilation = 0.7912

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6991 -1.1802 0.6469 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0410 -103.9144 -88.0046 -4.4641 -4.9318 -4.6363

JOB |

Energies

Energy Value Units
SCF Done: -734.437432931 Eh

Energy Value Units
HF -734.4374329 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7800 -1.0908 0.5759 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7530 -105.0320 -88.3954 -5.1625 -4.9256 -4.7144

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