GENERAL INFO

Title: /80 80_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475726
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: -903.649585250 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7477 -3.7935 -0.6269 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3511 -116.3885 -104.9596 -5.3642 -8.4334 3.6954

JOB |

Energies

Energy Value Units
SCF Done: -903.649585250 Eh
Zero-point correction 0.326229 Eh
Thermal correction to Energy 0.347268 Eh
Thermal correction to Enthalpy 0.348212 Eh
Thermal correction to Gibbs Free Energy 0.273108 Eh
Sum of electronic and zero-point Energies -903.323357 Eh
Sum of electronic and thermal Energies -903.302318 Eh
Sum of electronic and thermal Enthalpies -903.301374 Eh
Sum of electronic and thermal Free Energies -903.376478 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7477 -3.7935 -0.6269 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3512 -116.3885 -104.9596 -5.3642 -8.4334 3.6954

JOB |

Energies

Energy Value Units
SCF Done: -904.650230204 Eh

Energy Value Units
HF -904.6502302 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7518 -3.6539 -0.6668 4.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5700 -117.1574 -106.2839 -4.7838 -8.1278 4.0070

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