GENERAL INFO

Title: /99 99_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476139
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN2O2
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: -714.045678842 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0812 3.1984 1.4866 13.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8347 -86.9109 -101.7731 6.8246 -0.4875 -3.3408

JOB |

Energies

Energy Value Units
SCF Done: -714.045678842 Eh
Zero-point correction 0.285442 Eh
Thermal correction to Energy 0.302713 Eh
Thermal correction to Enthalpy 0.303657 Eh
Thermal correction to Gibbs Free Energy 0.237005 Eh
Sum of electronic and zero-point Energies -713.760237 Eh
Sum of electronic and thermal Energies -713.742966 Eh
Sum of electronic and thermal Enthalpies -713.742021 Eh
Sum of electronic and thermal Free Energies -713.808673 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0812 3.1984 1.4866 13.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8347 -86.9109 -101.7731 6.8246 -0.4875 -3.3408

JOB |

Energies

Energy Value Units
SCF Done: -714.827298097 Eh

Energy Value Units
HF -714.8272981 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2669 3.0529 1.4765 13.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6661 -87.4126 -102.4601 6.4009 -0.4860 -3.3131

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