GENERAL INFO

Title: /99 99_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476136
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: -903.626832492 Eh

Spin

S^2

S**2 before annihilation = 0.7928

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1171 0.9940 0.0830 3.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0397 -107.9661 -118.7619 -10.3719 -4.6074 -2.2954

JOB |

Energies

Energy Value Units
SCF Done: -903.626832492 Eh
Zero-point correction 0.321681 Eh
Thermal correction to Energy 0.343340 Eh
Thermal correction to Enthalpy 0.344284 Eh
Thermal correction to Gibbs Free Energy 0.268939 Eh
Sum of electronic and zero-point Energies -903.305151 Eh
Sum of electronic and thermal Energies -903.283492 Eh
Sum of electronic and thermal Enthalpies -903.282548 Eh
Sum of electronic and thermal Free Energies -903.357894 Eh

Spin

S^2

S**2 before annihilation = 0.7928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1171 0.9941 0.0830 3.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0397 -107.9661 -118.7619 -10.3719 -4.6074 -2.2954

JOB |

Energies

Energy Value Units
SCF Done: -904.626809320 Eh

Energy Value Units
HF -904.6268093 Eh

Spin

S^2

S**2 before annihilation = 0.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1029 0.9457 0.0299 3.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3115 -108.6143 -120.2460 -9.8920 -4.1698 -2.1948

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