GENERAL INFO

Title: /127 127_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476759
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O2
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: -558.173592629 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -6.6105 -0.8702 6.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2129 -66.5042 -68.7890 9.1746 6.4930 0.1116

JOB |

Energies

Energy Value Units
SCF Done: -558.173592629 Eh
Zero-point correction 0.194437 Eh
Thermal correction to Energy 0.206577 Eh
Thermal correction to Enthalpy 0.207521 Eh
Thermal correction to Gibbs Free Energy 0.154621 Eh
Sum of electronic and zero-point Energies -557.979156 Eh
Sum of electronic and thermal Energies -557.967015 Eh
Sum of electronic and thermal Enthalpies -557.966071 Eh
Sum of electronic and thermal Free Energies -558.018972 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -6.6105 -0.8702 6.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2129 -66.5042 -68.7890 9.1746 6.4930 0.1116

JOB |

Energies

Energy Value Units
SCF Done: -558.791182925 Eh

Energy Value Units
HF -558.7911829 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 -6.2717 -0.7222 6.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0788 -66.6919 -69.3151 9.1264 6.6954 0.1610

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