GENERAL INFO

Title: /102 102_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476212
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BN2O4
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: -979.778318887 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8730 -2.6428 -1.2724 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3956 -125.9205 -122.6324 5.8767 -19.9412 -5.4963

JOB |

Energies

Energy Value Units
SCF Done: -979.778318887 Eh
Zero-point correction 0.334846 Eh
Thermal correction to Energy 0.357543 Eh
Thermal correction to Enthalpy 0.358488 Eh
Thermal correction to Gibbs Free Energy 0.280671 Eh
Sum of electronic and zero-point Energies -979.443473 Eh
Sum of electronic and thermal Energies -979.420775 Eh
Sum of electronic and thermal Enthalpies -979.419831 Eh
Sum of electronic and thermal Free Energies -979.497648 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8730 -2.6428 -1.2724 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3956 -125.9205 -122.6324 5.8767 -19.9412 -5.4963

JOB |

Energies

Energy Value Units
SCF Done: -980.855614029 Eh

Energy Value Units
HF -980.855614 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0989 -2.7458 -1.2294 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0719 -127.0474 -123.2407 6.0233 -19.8388 -5.4081

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