GENERAL INFO

Title: /80 80_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475727
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O4
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: -903.617368403 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2243 -3.9815 -1.8544 5.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1232 -102.0935 -116.9829 -5.6732 -0.8679 -3.6368

JOB |

Energies

Energy Value Units
SCF Done: -903.617368403 Eh
Zero-point correction 0.324169 Eh
Thermal correction to Energy 0.344826 Eh
Thermal correction to Enthalpy 0.345770 Eh
Thermal correction to Gibbs Free Energy 0.270279 Eh
Sum of electronic and zero-point Energies -903.293199 Eh
Sum of electronic and thermal Energies -903.272543 Eh
Sum of electronic and thermal Enthalpies -903.271598 Eh
Sum of electronic and thermal Free Energies -903.347089 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2243 -3.9815 -1.8544 5.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1232 -102.0935 -116.9829 -5.6732 -0.8679 -3.6368

JOB |

Energies

Energy Value Units
SCF Done: -904.617985992 Eh

Energy Value Units
HF -904.617986 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2264 -3.8093 -1.9176 5.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3143 -103.4817 -117.8407 -5.4092 -0.7046 -3.6312

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