GENERAL INFO

Title: /136 136_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C9H18BN2O2
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: -637.910318704 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2065 1.7889 -1.1067 6.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2145 -82.3453 -88.4975 0.5304 -2.9721 2.5516

JOB |

Energies

Energy Value Units
SCF Done: -637.910318704 Eh
Zero-point correction 0.273516 Eh
Thermal correction to Energy 0.289684 Eh
Thermal correction to Enthalpy 0.290628 Eh
Thermal correction to Gibbs Free Energy 0.228334 Eh
Sum of electronic and zero-point Energies -637.636803 Eh
Sum of electronic and thermal Energies -637.620635 Eh
Sum of electronic and thermal Enthalpies -637.619691 Eh
Sum of electronic and thermal Free Energies -637.681985 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2065 1.7889 -1.1067 6.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2145 -82.3453 -88.4975 0.5304 -2.9721 2.5516

JOB |

Energies

Energy Value Units
SCF Done: -638.610421362 Eh

Energy Value Units
HF -638.6104214 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2901 1.5772 -1.0636 6.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9704 -82.8841 -89.0833 1.1182 -2.9587 2.5197

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