GENERAL INFO

Title: /40 41_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474802
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO4
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: -769.743852636 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4872 2.8349 2.9150 6.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8942 -104.5874 -89.2793 -9.2969 -3.2282 7.8488

JOB |

Energies

Energy Value Units
SCF Done: -769.743852636 Eh
Zero-point correction 0.245988 Eh
Thermal correction to Energy 0.263598 Eh
Thermal correction to Enthalpy 0.264542 Eh
Thermal correction to Gibbs Free Energy 0.198382 Eh
Sum of electronic and zero-point Energies -769.497864 Eh
Sum of electronic and thermal Energies -769.480255 Eh
Sum of electronic and thermal Enthalpies -769.479310 Eh
Sum of electronic and thermal Free Energies -769.545470 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4872 2.8349 2.9150 6.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8942 -104.5874 -89.2793 -9.2969 -3.2282 7.8488

JOB |

Energies

Energy Value Units
SCF Done: -770.603785499 Eh

Energy Value Units
HF -770.6037855 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4202 2.7173 3.0111 6.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9817 -105.3195 -89.8435 -9.0912 -3.4174 7.9915

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